#------------------------------------------------------------------------------- # Stage 2.2: Minimization #------------------------------------------------------------------------------- min_style cg min_modify dmax 0.05 line fast reset_timestep 0 thermo_style custom step fmax fnorm press vol v_sysdensity v_sxx v_syy v_szz v_syz v_sxz v_sxy pe v_cella v_cellb v_cellc v_cellalpha v_cellbeta v_cellgamma v_sum_fx v_sum_fy v_sum_fz WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:888) dump sci all custom 3000 2.2.xyz id mol type q xs ys zs thermo 100 fix 2_2_fixed fixed setforce 0.0 0.0 0.0 minimize 0.0 1.0 3000 10000 PPPM initialization ... WARNING: System is not charge neutral, net charge = 0.0384 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25493894 grid = 36 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0037055622 estimated relative force accuracy = 1.115919e-05 using double precision KISS FFT 3d grid and FFT values/proc = 7000 2016 generated 0 of 28 mixed pair_coeff terms from sixthpower mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 14 ghost atom cutoff = 14 binsize = 7, bins = 7 5 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/class2/coul/long, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 13.22 | 13.52 | 13.9 Mbytes Step Fmax Fnorm Press Volume v_sysdensity v_sxx v_syy v_szz v_syz v_sxz v_sxy PotEng v_cella v_cellb v_cellc v_cellalpha v_cellbeta v_cellgamma v_sum_fx v_sum_fy v_sum_fz 0 423.50783 3310.2741 11427.483 143778.81 1.3074423 -11825.896 -11119.13 -11337.423 256.47902 193.8042 577.15746 -352730.34 45.402 32.1502 98.5 1.5707963 1.5707963 1.5707963 0.021526436 -0.1729698 -63.206295 100 36.820052 99.49734 -12659.949 143778.81 1.3074423 11916.097 12381.795 13681.955 171.44945 86.420221 306.19404 -364355.66 45.402 32.1502 98.5 1.5707963 1.5707963 1.5707963 3.8636657 -14.506131 -9.5073698 200 20.563172 58.769796 -12359.099 143778.81 1.3074423 11670.442 11923.929 13482.927 312.35715 134.87981 271.75309 -364749.41 45.402 32.1502 98.5 1.5707963 1.5707963 1.5707963 -16.067435 -18.298473 0.48498512 300 7.9070975 32.790361 -12297.306 143778.81 1.3074423 11629.371 11843.35 13419.198 343.50452 164.10854 225.64353 -364891.84 45.402 32.1502 98.5 1.5707963 1.5707963 1.5707963 -11.648516 -17.475891 2.1318316 400 5.3214413 34.454562 -12262.362 143778.81 1.3074423 11591.791 11805.209 13390.087 322.50202 160.97432 231.61023 -364970.13 45.402 32.1502 98.5 1.5707963 1.5707963 1.5707963 -11.505709 -8.0420921 7.2349434 500 3.4690981 28.410872 -12232.865 143778.81 1.3074423 11515.929 11762.575 13420.091 309.3172 165.67287 288.44711 -365034.21 45.402 32.1502 98.5 1.5707963 1.5707963 1.5707963 -6.6290293 -12.98952 7.9459487 600 1.9848533 15.542189 -12187.829 143778.81 1.3074423 11472.301 11700.532 13390.654 326.74766 186.86301 312.70282 -365069.24 45.402 32.1502 98.5 1.5707963 1.5707963 1.5707963 -5.0381566 -9.6943957 4.3854546 700 3.3853791 20.779699 -12159.867 143778.81 1.3074423 11465.574 11636.454 13377.574 325.13559 198.43415 308.79875 -365096.31 45.402 32.1502 98.5 1.5707963 1.5707963 1.5707963 -7.1082097 -7.3745712 -7.3308502 800 2.1504481 13.517057 -12152.373 143778.81 1.3074423 11456.778 11623.318 13377.022 334.32785 192.45908 298.74356 -365119.71 45.402 32.1502 98.5 1.5707963 1.5707963 1.5707963 -6.8910846 -6.8597164 4.8754505 900 3.0734765 16.86822 -12144.465 143778.81 1.3074423 11469.552 11608.325 13355.519 358.99238 209.19908 297.32204 -365135.47 45.402 32.1502 98.5 1.5707963 1.5707963 1.5707963 0.51778472 -3.8146865 1.0349682 1000 2.152242 9.4800356 -12167.769 143778.81 1.3074423 11503.24 11613.565 13386.503 368.20482 197.29999 307.14762 -365153.23 45.402 32.1502 98.5 1.5707963 1.5707963 1.5707963 -5.7425238 -8.4033445 4.1250256 1100 0.49994939 3.1343709 -12170.684 143778.81 1.3074423 11498.5 11611.361 13402.192 375.86172 179.24578 316.02005 -365156.74 45.402 32.1502 98.5 1.5707963 1.5707963 1.5707963 -2.3902558 -7.6488004 2.2304751 1200 2.5264154 11.873492 -12208.491 143778.81 1.3074423 11538.756 11651.68 13435.038 383.44039 183.4335 322.06362 -365161.16 45.402 32.1502 98.5 1.5707963 1.5707963 1.5707963 -2.7352252 -6.8713608 0.48097946 1300 1.690041 9.3480157 -12199.173 143778.81 1.3074423 11521.662 11645.061 13430.798 368.14064 169.91565 305.55426 -365172.8 45.402 32.1502 98.5 1.5707963 1.5707963 1.5707963 -0.2255273 -5.1990049 2.0142304 1400 0.59242985 4.4336874 -12171.139 143778.81 1.3074423 11493.154 11620.779 13399.486 369.71566 164.83605 293.83366 -365175.47 45.402 32.1502 98.5 1.5707963 1.5707963 1.5707963 -1.4721135 -4.4590231 3.0809858 1500 1.2439749 5.4989723 -12158.72 143778.81 1.3074423 11486.279 11599.954 13389.928 369.18029 152.36542 294.50327 -365179.35 45.402 32.1502 98.5 1.5707963 1.5707963 1.5707963 0.83867134 -4.7533872 2.9202234 1600 0.30739648 2.1451441 -12167.87 143778.81 1.3074423 11496.822 11606.394 13400.394 364.30237 158.71671 296.54829 -365180.4 45.402 32.1502 98.5 1.5707963 1.5707963 1.5707963 -0.76810933 -4.1756464 1.8319929 1700 0.30365962 1.951071 -12175.371 143778.81 1.3074423 11508.41 11614.781 13402.921 363.52122 155.50383 299.82177 -365181.26 45.402 32.1502 98.5 1.5707963 1.5707963 1.5707963 -0.76111228 -3.545141 1.1577682 1758 0.13544351 0.98170787 -12173.6 143778.81 1.3074423 11507.622 11612.138 13401.04 365.94904 154.81003 299.86938 -365181.39 45.402 32.1502 98.5 1.5707963 1.5707963 1.5707963 -0.75251844 -3.7741007 1.262597 Loop time of 34.2773 on 32 procs for 1758 steps with 12250 atoms 98.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -352730.337332281 -365181.391966014 -365181.393618507 Force two-norm initial, final = 3310.2741 0.98170787 Force max component initial, final = 423.50783 0.13544351 Final line search alpha, max atom move = 0.0014848341 0.00020111114 Iterations, force evaluations = 1758 2972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.493 | 15.818 | 19.829 | 62.4 | 46.15 Bond | 0.022825 | 0.055415 | 0.074338 | 6.2 | 0.16 Kspace | 11.627 | 15.726 | 19.151 | 63.5 | 45.88 Neigh | 0.33114 | 0.33323 | 0.33591 | 0.3 | 0.97 Comm | 1.806 | 1.9906 | 2.1268 | 6.2 | 5.81 Output | 0.0086371 | 0.0086557 | 0.0089213 | 0.1 | 0.03 Modify | 0.004571 | 0.008054 | 0.016424 | 3.4 | 0.02 Other | | 0.3375 | | | 0.98 Nlocal: 382.812 ave 438 max 296 min Histogram: 1 1 5 1 3 4 1 3 8 5 Nghost: 7224.5 ave 8003 max 6205 min Histogram: 4 0 0 4 6 5 4 1 0 8 Neighs: 189084 ave 234127 max 141217 min Histogram: 5 7 3 1 0 0 0 1 9 6 Total # of neighbors = 6050677 Ave neighs/atom = 493.93282 Ave special neighs/atom = 1.6481633 Neighbor list builds = 41 Dangerous builds = 0 undump sci unfix 2_2_fixed log 2.3_Velocities.out