#------------------------------------------------------------------------------- # 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 = 0.0206 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.24997142 grid = 32 32 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0035792785 estimated relative force accuracy = 1.0778891e-05 using double precision KISS FFT 3d grid and FFT values/proc = 7406 2048 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 = 7 7 14 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) = 11.31 | 13.02 | 14.65 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 5469.6911 21769.847 -13028.322 194193.27 0.62517633 14185.136 4134.2838 20765.547 685.00566 -772.5438 -2353.2989 -114399.91 45.28372 45.28372 94.7 1.5707963 1.5707963 1.5707963 7.0485839e-12 1.3642421e-12 -1.1368684e-12 100 27.807379 149.07572 -2675.4516 194193.27 0.62517633 2921.4274 2929.3397 2175.5876 5.3947467 -16.673338 114.45594 -168802.4 45.28372 45.28372 94.7 1.5707963 1.5707963 1.5707963 -7.9936058e-14 1.2789769e-13 3.6415315e-13 200 20.202553 78.867877 -2102.3046 194193.27 0.62517633 2457.5337 2544.3026 1305.0774 -42.201828 -34.748392 178.14016 -169642.19 45.28372 45.28372 94.7 1.5707963 1.5707963 1.5707963 2.1325164e-12 -1.9195756e-12 1.9904078e-12 300 16.475479 52.600592 -1689.3208 194193.27 0.62517633 2084.7646 2186.7252 796.47267 18.061791 1.9674244 163.86761 -169919.05 45.28372 45.28372 94.7 1.5707963 1.5707963 1.5707963 -5.2047255e-13 -1.5623058e-12 -4.2921222e-13 400 11.587274 31.617536 -1474.2211 194193.27 0.62517633 1929.4816 1984.7604 508.42126 7.6351386 -24.143783 142.93433 -170058.93 45.28372 45.28372 94.7 1.5707963 1.5707963 1.5707963 -2.2339908e-12 -8.333334e-13 1.9984014e-12 500 8.8325052 27.516202 -1297.5555 194193.27 0.62517633 1806.1025 1821.7696 264.79434 17.95947 17.522566 135.76225 -170136.55 45.28372 45.28372 94.7 1.5707963 1.5707963 1.5707963 3.2462921e-12 -2.2990498e-12 2.2297719e-12 600 2.5637812 14.808453 -1220.8433 194193.27 0.62517633 1749.1183 1753.0895 160.32223 14.183936 23.825884 144.43782 -170173.22 45.28372 45.28372 94.7 1.5707963 1.5707963 1.5707963 2.9842795e-13 1.0177414e-12 4.5137227e-12 700 3.3155275 19.51847 -1177.2033 194193.27 0.62517633 1727.9269 1715.2831 88.399966 14.535633 10.506995 142.25397 -170199.92 45.28372 45.28372 94.7 1.5707963 1.5707963 1.5707963 9.4613206e-13 -6.092904e-13 -1.9566571e-12 800 1.5466324 11.102024 -1166.0139 194193.27 0.62517633 1700.2598 1715.5485 82.233426 -5.7267004 6.1673833 139.24237 -170218.07 45.28372 45.28372 94.7 1.5707963 1.5707963 1.5707963 -2.344791e-12 2.3117064e-12 1.3260504e-12 900 3.4699823 17.573176 -1158.4258 194193.27 0.62517633 1697.1417 1681.3114 96.824188 6.4318338 -1.9735183 144.83597 -170238.41 45.28372 45.28372 94.7 1.5707963 1.5707963 1.5707963 3.1414871e-12 7.4429352e-13 5.0293103e-14 1000 1.7136498 9.4853742 -1151.3669 194193.27 0.62517633 1676.7129 1693.3574 84.030454 10.599018 -10.940576 155.6132 -170251.05 45.28372 45.28372 94.7 1.5707963 1.5707963 1.5707963 1.1726731e-12 1.2212453e-12 1.1040058e-12 Loop time of 20.7726 on 32 procs for 1000 steps with 9101 atoms 98.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -114399.909778053 -170250.960108284 -170251.052815427 Force two-norm initial, final = 21769.847 9.4853742 Force max component initial, final = 5469.6911 1.7136498 Final line search alpha, max atom move = 0.0014413644 0.0024699938 Iterations, force evaluations = 1000 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00076428 | 6.6075 | 16.728 | 268.0 | 31.81 Bond | 0.0011844 | 0.025257 | 0.056427 | 14.4 | 0.12 Kspace | 2.8889 | 13.068 | 19.778 | 191.9 | 62.91 Neigh | 0.50453 | 0.50655 | 0.51 | 0.2 | 2.44 Comm | 0.14626 | 0.35394 | 0.47602 | 20.5 | 1.70 Output | 0.0060564 | 0.0060663 | 0.00627 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2051 | | | 0.99 Nlocal: 284.406 ave 637 max 0 min Histogram: 16 0 0 0 0 0 1 3 2 10 Nghost: 4460.25 ave 9053 max 25 min Histogram: 8 0 0 8 0 0 8 0 0 8 Neighs: 143678 ave 372309 max 0 min Histogram: 16 0 0 0 2 2 3 1 1 7 Total # of neighbors = 4597694 Ave neighs/atom = 505.18558 Ave special neighs/atom = 1.8929788 Neighbor list builds = 35 Dangerous builds = 0 undump sci log 2.3_Velocities.out