#------------------------------------------------------------------------------- # 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) = 0.25584802 grid = 30 30 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0034810988 estimated relative force accuracy = 1.0483226e-05 using double precision KISS FFT 3d grid and FFT values/proc = 4312 960 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 = 14 ghost atom cutoff = 14 binsize = 7, bins = 6 6 6 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) = 12.54 | 13 | 13.12 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 5847.9922 24044.356 165047.22 65360.011 1.3291045 -142731.08 -168168.03 -184242.54 -2973.3556 -690.08371 -10192.416 79769.154 40.281352 40.281352 40.281352 1.5707963 1.5707963 1.5707963 -4.3200998e-12 -2.0918378e-11 1.2278178e-11 100 78.710043 290.03329 994.7572 65360.011 1.3291045 -1192.6599 -1087.9532 -703.65845 170.51785 -381.35021 531.32163 -126491.7 40.281352 40.281352 40.281352 1.5707963 1.5707963 1.5707963 -1.7728041e-12 -3.2613912e-12 2.1316282e-12 200 30.339941 139.68698 212.46257 65360.011 1.3291045 -139.54518 -528.96911 31.126579 243.6296 -56.625978 272.05259 -129248.22 40.281352 40.281352 40.281352 1.5707963 1.5707963 1.5707963 -5.1514348e-14 -1.5987212e-13 1.2487789e-12 300 40.835818 109.49839 -172.05053 65360.011 1.3291045 140.0588 103.32564 272.76715 23.476897 -135.67739 -87.755632 -129999.49 40.281352 40.281352 40.281352 1.5707963 1.5707963 1.5707963 -1.6981971e-12 2.61835e-12 7.0343731e-13 400 15.093012 54.601903 -503.06671 65360.011 1.3291045 407.70771 391.09297 710.39943 -85.011781 -43.62742 126.82356 -130436.93 40.281352 40.281352 40.281352 1.5707963 1.5707963 1.5707963 -3.907985e-13 1.0781376e-12 1.5667467e-12 500 10.274041 40.83138 -582.50051 65360.011 1.3291045 621.42117 344.08822 781.99214 -62.926093 -85.683524 106.9049 -130651.14 40.281352 40.281352 40.281352 1.5707963 1.5707963 1.5707963 -1.2958523e-12 2.1476154e-12 -2.9904967e-12 600 6.5593008 41.993956 -655.7389 65360.011 1.3291045 553.90265 468.96758 944.34648 -156.27264 58.816433 10.633689 -130773.46 40.281352 40.281352 40.281352 1.5707963 1.5707963 1.5707963 6.0218497e-13 1.5187851e-13 5.6710192e-13 700 5.2998394 27.150683 -696.23072 65360.011 1.3291045 613.84303 511.93501 962.91414 -131.8384 163.15644 57.138967 -130855.44 40.281352 40.281352 40.281352 1.5707963 1.5707963 1.5707963 -1.9868551e-12 -2.3341329e-12 6.9855233e-13 800 4.1335786 18.78745 -679.37878 65360.011 1.3291045 633.79465 451.70706 952.63464 -37.506074 208.71338 49.857372 -130927.52 40.281352 40.281352 40.281352 1.5707963 1.5707963 1.5707963 1.0041967e-12 -2.4900082e-12 -1.1173285e-12 900 5.1175738 21.89981 -723.92451 65360.011 1.3291045 846.05332 517.55771 808.1625 -72.996049 300.67451 41.806044 -130979.17 40.281352 40.281352 40.281352 1.5707963 1.5707963 1.5707963 -3.33511e-13 -1.7248425e-12 -8.9528385e-13 1000 2.9458726 21.786571 -711.43261 65360.011 1.3291045 632.78355 642.92738 858.58689 -98.018623 228.95161 26.856243 -131055.5 40.281352 40.281352 40.281352 1.5707963 1.5707963 1.5707963 1.6830981e-12 9.6989083e-13 -8.3222318e-13 Loop time of 8.61558 on 32 procs for 1000 steps with 6387 atoms 99.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 79769.1540622911 -131054.997353937 -131055.503388208 Force two-norm initial, final = 24044.356 21.786571 Force max component initial, final = 5847.9922 2.9458726 Final line search alpha, max atom move = 0.0016987163 0.0050042017 Iterations, force evaluations = 1000 1743 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6932 | 5.5265 | 6.0792 | 16.3 | 64.14 Bond | 0.016454 | 0.019396 | 0.021499 | 0.9 | 0.23 Kspace | 1.4793 | 2.0332 | 2.8668 | 26.8 | 23.60 Neigh | 0.21137 | 0.21269 | 0.21393 | 0.1 | 2.47 Comm | 0.72068 | 0.73335 | 0.74166 | 0.7 | 8.51 Output | 0.0041095 | 0.0041174 | 0.00429 | 0.0 | 0.05 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08638 | | | 1.00 Nlocal: 199.594 ave 218 max 181 min Histogram: 2 2 5 2 4 5 2 8 1 1 Nghost: 6622.53 ave 6675 max 6559 min Histogram: 1 1 3 4 4 6 2 5 5 1 Neighs: 112028 ave 126831 max 95374 min Histogram: 1 2 3 5 3 4 6 5 0 3 Total # of neighbors = 3584888 Ave neighs/atom = 561.27885 Ave special neighs/atom = 1.8738062 Neighbor list builds = 56 Dangerous builds = 5 undump sci log 2.3_Velocities.out