#------------------------------------------------------------------------------- # 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 = 0.0012 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.26535753 grid = 10 24 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0015913926 estimated relative force accuracy = 4.7924317e-06 using double precision KISS FFT 3d grid and FFT values/proc = 8959 2400 generated 0 of 10 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 = 3 4 4 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/tri stencil: half/bin/3d/tri bin: standard Per MPI rank memory allocation (min/avg/max) = 12.74 | 12.74 | 12.74 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 55.634134 417.30816 -3408.4221 6223.3612 0.73149812 4186.2266 -1747.8345 7786.8743 151.82201 653.41167 795.53258 -9242.3764 9.75106 24.458001 26.51598 1.5707963 1.5707963 1.7492912 -1.2612134e-13 4.4741988e-13 7.4251716e-13 100 2.5475704 15.853755 -1166.2414 6223.3612 0.73149812 4172.2317 -344.98737 -328.52005 140.92932 3.7952855 -698.21936 -9523.5312 9.75106 24.458001 26.51598 1.5707963 1.5707963 1.7492912 -1.2301271e-13 -1.9584334e-13 -5.4711791e-13 200 2.0067793 15.753047 -1216.4137 6223.3612 0.73149812 3073.9632 244.48385 330.79407 -40.865075 21.850225 -2066.9321 -9537.005 9.75106 24.458001 26.51598 1.5707963 1.5707963 1.7492912 -3.0417335e-13 4.042322e-13 9.9031894e-14 299 0.15501467 0.93851365 -1273.4841 6223.3612 0.73149812 3241.6955 483.29002 95.466797 -4.8483884 10.439478 -1890.8257 -9539.9913 9.75106 24.458001 26.51598 1.5707963 1.5707963 1.7492912 -1.7713608e-13 -1.9900748e-14 -2.6316449e-13 Loop time of 1.38143 on 2 procs for 299 steps with 288 atoms 98.9% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -9242.37643895491 -9539.99027425161 -9539.99125854089 Force two-norm initial, final = 417.30816 0.93851365 Force max component initial, final = 55.634134 0.15501467 Final line search alpha, max atom move = 0.0014351278 0.00022246587 Iterations, force evaluations = 299 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41894 | 0.69128 | 0.96362 | 32.8 | 50.04 Bond | 0.0043072 | 0.004389 | 0.0044709 | 0.1 | 0.32 Kspace | 0.35384 | 0.62645 | 0.89906 | 34.4 | 45.35 Neigh | 0.0083251 | 0.0083298 | 0.0083344 | 0.0 | 0.60 Comm | 0.044049 | 0.044209 | 0.044368 | 0.1 | 3.20 Output | 0.00019314 | 0.00019945 | 0.00020575 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006581 | | | 0.48 Nlocal: 144 ave 145 max 143 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 3699 ave 3700 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 49114 ave 71529 max 26699 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 98228 Ave neighs/atom = 341.06944 Ave special neighs/atom = 2.3333333 Neighbor list builds = 5 Dangerous builds = 0 undump sci Total wall time: 0:00:01