#------------------------------------------------------------------------------- # 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 = 0.0171 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.31977901 grid = 40 40 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0032810461 estimated relative force accuracy = 9.8807729e-06 using double precision KISS FFT 3d grid and FFT values/proc = 10935 3200 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 = 11.5 ghost atom cutoff = 11.5 binsize = 5.75, bins = 8 8 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) = 11.53 | 12.82 | 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 4920.8932 14295.284 -15561.393 137802.93 0.63039506 7453.1495 15285.694 23945.335 -368.45606 -394.14664 -2577.1394 -96118.561 40.994189 40.994189 82 1.5707963 1.5707963 1.5707963 -1.3187673e-11 -2.7284841e-12 3.6095571e-12 39 1105.9029 2101.0175 -3242.1183 137802.93 0.63039506 3230.9306 3380.5464 3114.8777 197.38081 172.25487 -116.21 -129413.75 40.994189 40.994189 82 1.5707963 1.5707963 1.5707963 7.2120088e-13 1.2398971e-12 -4.8316906e-13 Loop time of 0.752053 on 32 procs for 39 steps with 6387 atoms 98.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -96118.5611666088 -129264.720970748 -129413.745403096 Force two-norm initial, final = 14295.284 2101.0175 Force max component initial, final = 4920.8932 1105.9029 Final line search alpha, max atom move = 0.00011695139 0.12933689 Iterations, force evaluations = 39 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1919e-05 | 0.18136 | 0.44137 | 43.5 | 24.12 Bond | 0.00010032 | 0.0013231 | 0.0027334 | 3.2 | 0.18 Kspace | 0.25216 | 0.51531 | 0.70198 | 26.2 | 68.52 Neigh | 0.020534 | 0.020696 | 0.020917 | 0.1 | 2.75 Comm | 0.0087192 | 0.020661 | 0.027761 | 4.7 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0127 | | | 1.69 Nlocal: 199.594 ave 431 max 0 min Histogram: 16 0 0 0 0 0 0 2 3 11 Nghost: 2705.62 ave 5443 max 28 min Histogram: 8 0 0 8 0 0 8 0 0 8 Neighs: 53846.3 ave 131488 max 0 min Histogram: 16 0 0 0 0 2 2 3 2 7 Total # of neighbors = 1723083 Ave neighs/atom = 269.77971 Ave special neighs/atom = 1.8738062 Neighbor list builds = 4 Dangerous builds = 0 undump sci log 2.3_Velocities.out