#------------------------------------------------------------------------------- # 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 1000 2.2.xyz id mol type q xs ys zs thermo 100 minimize 0.0 1.0 1000 10000 PPPM initialization ... WARNING: System is not charge neutral, net charge = 0.0462 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25691434 grid = 32 30 72 stencil order = 5 estimated absolute RMS force accuracy = 0.0037090781 estimated relative force accuracy = 1.1169779e-05 using double precision KISS FFT 3d grid and FFT values/proc = 8096 2880 generated 0 of 36 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 = 6 5 17 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) = 13.41 | 13.65 | 13.87 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 0 122.7046 3245.484 14567.682 155287.62 1.4510247 -16044.599 -11691.462 -15966.984 -150.76649 -23.263752 99.591537 -397854.68 38.8222 33.9556 117.8 1.5707963 1.5707963 1.5707963 5.3432814e-12 -6.8212103e-13 -2.8421709e-14 100 40.703625 116.172 -7500.0981 155287.62 1.4510247 6420.8248 9815.4161 6264.0533 -206.38595 -137.62398 -127.55655 -409179.06 38.8222 33.9556 117.8 1.5707963 1.5707963 1.5707963 -1.6697754e-12 -1.0320633e-12 -9.1660013e-13 200 23.399551 53.109185 -7523.226 155287.62 1.4510247 6464.2006 9661.6827 6443.7946 -246.39936 -205.22701 -147.895 -409576.69 38.8222 33.9556 117.8 1.5707963 1.5707963 1.5707963 -3.6415315e-12 -1.2079227e-12 1.9184654e-12 300 11.088864 50.688494 -7422.9024 155287.62 1.4510247 6377.3667 9503.8348 6387.5058 -231.0276 -184.24332 -170.64693 -409721.12 38.8222 33.9556 117.8 1.5707963 1.5707963 1.5707963 -9.6633812e-13 1.8900437e-12 1.1866064e-12 400 2.3767695 21.450755 -7405.1263 155287.62 1.4510247 6399.8429 9452.0367 6363.4994 -207.35103 -196.4249 -151.25759 -409797.88 38.8222 33.9556 117.8 1.5707963 1.5707963 1.5707963 2.3261393e-12 -1.8340884e-13 -4.156675e-13 500 3.4257887 23.659344 -7332.8479 155287.62 1.4510247 6319.7887 9387.9954 6290.7597 -208.35979 -179.10174 -157.03717 -409846.59 38.8222 33.9556 117.8 1.5707963 1.5707963 1.5707963 -3.7181369e-12 -2.0516921e-13 -6.5769612e-13 600 2.1554911 13.763756 -7310.109 155287.62 1.4510247 6313.228 9351.5749 6265.524 -208.66163 -207.20522 -142.24941 -409877.5 38.8222 33.9556 117.8 1.5707963 1.5707963 1.5707963 5.4800608e-13 -1.1168844e-12 1.403766e-12 700 1.6336549 11.122995 -7288.2979 155287.62 1.4510247 6303.387 9323.488 6238.0187 -255.10282 -222.88751 -164.93952 -409894.69 38.8222 33.9556 117.8 1.5707963 1.5707963 1.5707963 8.1268325e-14 -1.4717116e-12 -2.8697045e-12 800 1.9337377 14.89418 -7240.8561 155287.62 1.4510247 6298.9631 9231.9628 6191.6424 -292.86594 -265.94113 -174.54476 -409917.35 38.8222 33.9556 117.8 1.5707963 1.5707963 1.5707963 2.2160052e-12 -2.817524e-12 -1.7399415e-12 900 1.2224386 11.732817 -7225.3144 155287.62 1.4510247 6273.0642 9226.928 6175.951 -302.70851 -285.7407 -159.3725 -409933.91 38.8222 33.9556 117.8 1.5707963 1.5707963 1.5707963 -1.0236256e-12 3.8500314e-12 4.5585757e-12 1000 2.2771088 14.440895 -7201.8792 155287.62 1.4510247 6258.4155 9209.2353 6137.9868 -315.39386 -313.92491 -166.08893 -409943.5 38.8222 33.9556 117.8 1.5707963 1.5707963 1.5707963 9.547918e-14 3.9532821e-12 7.0965456e-13 Loop time of 15.2929 on 32 procs for 1000 steps with 13261 atoms 98.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -397854.675450105 -409943.335966579 -409943.49533044 Force two-norm initial, final = 3245.484 14.440895 Force max component initial, final = 122.7046 2.2771088 Final line search alpha, max atom move = 0.0021220564 0.0048321533 Iterations, force evaluations = 1000 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4892 | 8.5636 | 11.432 | 61.4 | 56.00 Bond | 0.03192 | 0.039277 | 0.046264 | 2.0 | 0.26 Kspace | 2.7696 | 5.6533 | 8.7361 | 76.0 | 36.97 Neigh | 0.22724 | 0.22812 | 0.22911 | 0.1 | 1.49 Comm | 0.60405 | 0.6661 | 0.69938 | 3.8 | 4.36 Output | 0.0051259 | 0.0051351 | 0.0052907 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1374 | | | 0.90 Nlocal: 414.406 ave 478 max 312 min Histogram: 3 2 3 0 0 7 1 1 9 6 Nghost: 7369.59 ave 8198 max 6383 min Histogram: 4 1 3 4 4 4 0 0 4 8 Neighs: 206254 ave 263680 max 122480 min Histogram: 4 0 3 5 4 0 0 1 6 9 Total # of neighbors = 6600114 Ave neighs/atom = 497.70862 Ave special neighs/atom = 2.0037705 Neighbor list builds = 30 Dangerous builds = 0 undump sci log 2.3_Velocities.out