#------------------------------------------------------------------------------- # 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 = 0.0406 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25956456 grid = 30 40 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0028924598 estimated relative force accuracy = 8.7105569e-06 using double precision KISS FFT 3d grid and FFT values/proc = 8228 2400 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 = 5 7 13 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) = 13.33 | 13.91 | 14.51 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 88.839974 3234.0158 16461.098 143799.62 1.371895 -14767.452 -17670.669 -16945.172 33.263482 53.300096 -281.17861 -320662.66 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 -7.3896445e-13 -2.643219e-12 -8.5265128e-14 100 51.566968 125.70373 -7870.4306 143799.62 1.371895 9172.1183 6926.6556 7512.518 -104.28506 -116.05094 -457.37429 -332295.66 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 -2.1973534e-12 -1.5214496e-12 -8.8817842e-14 200 11.371313 53.921613 -8007.6406 143799.62 1.371895 9179.2278 6931.7294 7911.9646 -180.64053 -114.65472 -490.93139 -332763.04 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 4.0234482e-12 1.1874945e-12 3.4274805e-12 300 12.136079 51.794916 -7852.7928 143799.62 1.371895 8955.7661 6661.7777 7940.8347 -242.22401 -9.1442559 -648.453 -332948.11 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 -7.3629991e-13 -2.2382096e-13 2.0623503e-12 400 6.9759372 27.955753 -7824.6571 143799.62 1.371895 8884.0561 6541.1136 8048.8018 -206.00845 29.362045 -743.03654 -333034.18 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 4.3200998e-12 -6.0751404e-13 6.5814021e-13 500 2.6015133 21.102754 -7733.6101 143799.62 1.371895 8751.5099 6433.3387 8015.9816 -189.03629 118.36446 -751.42196 -333096.34 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 6.4126482e-13 -1.1475265e-12 -1.0933476e-12 600 5.8189795 25.010966 -7617.3503 143799.62 1.371895 8606.4109 6398.4472 7847.1928 -179.21503 153.49228 -772.69641 -333135.72 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 1.2123635e-12 3.6264325e-12 4.0198955e-12 700 2.9813806 16.526126 -7541.9847 143799.62 1.371895 8465.2551 6336.5155 7824.1836 -147.54354 181.87674 -794.1996 -333176 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 -8.6153307e-13 1.8580693e-12 -2.9207747e-12 800 2.9328948 13.146973 -7492.4012 143799.62 1.371895 8432.041 6304.2172 7740.9453 -127.50761 162.98287 -816.65516 -333192.74 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 4.6762594e-13 -1.5525359e-12 1.7056356e-12 900 0.75058993 7.0947671 -7437.4253 143799.62 1.371895 8376.4182 6265.6898 7670.1678 -111.29534 152.68794 -818.3125 -333201.84 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 2.4469315e-12 6.6537331e-12 2.9598546e-12 1000 0.60755153 5.8543706 -7442.0858 143799.62 1.371895 8395.2932 6263.808 7667.1563 -115.01709 149.30652 -820.22863 -333204.47 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 2.1034841e-12 1.8129942e-13 -1.0424994e-13 Loop time of 20.6278 on 32 procs for 1000 steps with 13901 atoms 98.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -320662.655109994 -333204.447296194 -333204.466405135 Force two-norm initial, final = 3234.0158 5.8543706 Force max component initial, final = 88.839974 0.60755153 Final line search alpha, max atom move = 0.0016010757 0.00097273597 Iterations, force evaluations = 1000 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9846 | 11.188 | 15.57 | 70.1 | 54.24 Bond | 0.033997 | 0.04552 | 0.068257 | 5.5 | 0.22 Kspace | 3.4508 | 7.8894 | 10.072 | 84.3 | 38.25 Neigh | 0.26865 | 0.27069 | 0.27187 | 0.2 | 1.31 Comm | 0.91187 | 1.0001 | 1.1302 | 5.9 | 4.85 Output | 0.0085777 | 0.0085917 | 0.0087674 | 0.0 | 0.04 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2253 | | | 1.09 Nlocal: 434.406 ave 528 max 380 min Histogram: 5 8 10 0 1 0 0 0 1 7 Nghost: 8248.62 ave 8505 max 7949 min Histogram: 8 0 0 0 0 4 11 2 4 3 Neighs: 243218 ave 344319 max 196487 min Histogram: 12 8 3 1 0 0 0 0 3 5 Total # of neighbors = 7782973 Ave neighs/atom = 559.88584 Ave special neighs/atom = 2.0450327 Neighbor list builds = 30 Dangerous builds = 0 undump sci log 2.3_Velocities.out