#------------------------------------------------------------------------------- # 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 3000 2.2.xyz id mol type q xs ys zs thermo 100 fix 2_2_fixed fixed setforce 0.0 0.0 0.0 minimize 0.0 1.0 3000 10000 PPPM initialization ... WARNING: System is not charge neutral, net charge = 0.044 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25972621 grid = 30 40 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0029091964 estimated relative force accuracy = 8.7609584e-06 using double precision KISS FFT 3d grid and FFT values/proc = 21978 9600 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 = 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) = 17.7 | 18.34 | 19.88 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 0 187.70802 3228.8207 356073.11 142807.9 1.3823791 -338887.72 -358142.3 -371189.32 -6969.924 2278.8571 2031.4013 -175606.54 33.78995 48.916 86.4 1.5707963 1.5707963 1.5707963 0.0098970986 -0.73593013 -0.22188954 100 17.269139 94.636571 331927.69 142807.9 1.3823791 -314673.57 -334399.06 -346710.43 -7091.7689 2373.3967 1859.6994 -186792.18 33.78995 48.916 86.4 1.5707963 1.5707963 1.5707963 8.1518679 -8.9359479 21.962536 200 22.673318 68.006963 332217.05 142807.9 1.3823791 -315099.25 -334616.4 -346935.5 -7202.4587 2417.4608 1849.8444 -187217.52 33.78995 48.916 86.4 1.5707963 1.5707963 1.5707963 21.311334 -1.1478584 -12.583393 300 6.6586285 32.30722 332336.29 142807.9 1.3823791 -315236.91 -334659.71 -347112.25 -7086.2806 2401.5997 1846.4192 -187372.35 33.78995 48.916 86.4 1.5707963 1.5707963 1.5707963 4.5495149 -10.739172 -21.77539 400 3.1843736 25.065494 332525.36 142807.9 1.3823791 -315462.92 -334796.71 -347316.44 -7096.5494 2449.8371 1901.3229 -187450.98 33.78995 48.916 86.4 1.5707963 1.5707963 1.5707963 8.8256802 -15.942383 -26.171088 500 2.7635515 25.8667 332564.95 142807.9 1.3823791 -315552.1 -334792.84 -347349.9 -7025.6406 2446.8651 1878.5924 -187532.91 33.78995 48.916 86.4 1.5707963 1.5707963 1.5707963 11.387999 -19.32211 -23.762427 600 3.3819824 18.953396 332654.02 142807.9 1.3823791 -315658.35 -334835.29 -347468.4 -7068.9708 2484.4349 1895.8641 -187584.14 33.78995 48.916 86.4 1.5707963 1.5707963 1.5707963 9.819093 -13.91359 -25.618377 700 3.278407 22.338153 332674.75 142807.9 1.3823791 -315701.6 -334877.6 -347445.03 -7069.1742 2501.4452 1920.874 -187623.71 33.78995 48.916 86.4 1.5707963 1.5707963 1.5707963 8.3595227 -13.375345 -23.726536 800 2.1314288 11.244486 332717.44 142807.9 1.3823791 -315749.54 -334912.69 -347490.08 -7087.9389 2509.3748 1903.4671 -187655.97 33.78995 48.916 86.4 1.5707963 1.5707963 1.5707963 11.103834 -11.412275 -11.72367 900 2.6626703 8.6547613 332753.39 142807.9 1.3823791 -315810.7 -334949.31 -347500.17 -7073.2529 2512.3137 1900.7742 -187668.38 33.78995 48.916 86.4 1.5707963 1.5707963 1.5707963 5.8233515 -2.3846042 -9.6651351 1000 0.25277945 2.6412008 332756.8 142807.9 1.3823791 -315813.85 -334947.22 -347509.34 -7055.9213 2510.5475 1916.9998 -187671.24 33.78995 48.916 86.4 1.5707963 1.5707963 1.5707963 9.0728665 -5.0419142 -7.6552017 1100 1.5746852 7.423058 332761.2 142807.9 1.3823791 -315820.17 -334945.43 -347517.99 -7039.8965 2505.945 1900.2516 -187673.92 33.78995 48.916 86.4 1.5707963 1.5707963 1.5707963 9.9437539 -5.8008125 -5.7211282 1200 2.6107981 11.811916 332752.32 142807.9 1.3823791 -315803.83 -334943.32 -347509.8 -7025.9117 2493.8126 1895.5454 -187685.76 33.78995 48.916 86.4 1.5707963 1.5707963 1.5707963 5.407039 -2.2714168 0.31979719 1300 0.70249632 4.4629748 332761.21 142807.9 1.3823791 -315800.96 -334952.75 -347529.93 -7026.3446 2492.1949 1894.5841 -187690.32 33.78995 48.916 86.4 1.5707963 1.5707963 1.5707963 6.6735241 -1.6231035 -0.30024098 1400 0.18223839 1.9129316 332768.94 142807.9 1.3823791 -315805.46 -334966.22 -347535.14 -7025.6674 2492.1284 1894.9385 -187691.14 33.78995 48.916 86.4 1.5707963 1.5707963 1.5707963 6.5742758 -1.6297244 -0.40623644 1472 0.12206755 0.98020693 332774.34 142807.9 1.3823791 -315811.26 -334977.3 -347534.46 -7030.067 2492.9119 1895.6811 -187691.31 33.78995 48.916 86.4 1.5707963 1.5707963 1.5707963 5.570242 -1.1263364 -0.22156039 Loop time of 90.445 on 8 procs for 1472 steps with 13738 atoms 98.5% CPU use with 8 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -175606.540429406 -187691.311370558 -187691.31179655 Force two-norm initial, final = 3228.8207 0.98020693 Force max component initial, final = 187.70802 0.12206755 Final line search alpha, max atom move = 0.0015669322 0.00019127158 Iterations, force evaluations = 1472 2443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.062 | 55.035 | 78.263 | 169.2 | 60.85 Bond | 0.17842 | 0.20719 | 0.26353 | 6.7 | 0.23 Kspace | 9.5523 | 32.859 | 42.878 | 219.7 | 36.33 Neigh | 1.1823 | 1.1833 | 1.184 | 0.1 | 1.31 Comm | 0.79805 | 0.8265 | 0.87544 | 2.8 | 0.91 Output | 0.0042803 | 0.0043136 | 0.0045259 | 0.1 | 0.00 Modify | 0.0063482 | 0.010248 | 0.020261 | 5.2 | 0.01 Other | | 0.3195 | | | 0.35 Nlocal: 1717.25 ave 2072 max 1547 min Histogram: 4 1 1 0 0 0 0 0 0 2 Nghost: 13772.4 ave 14302 max 13178 min Histogram: 2 0 0 0 2 0 2 0 0 2 Neighs: 957540 ave 1.33499e+06 max 790542 min Histogram: 4 1 1 0 0 0 0 0 0 2 Total # of neighbors = 7660322 Ave neighs/atom = 557.60096 Ave special neighs/atom = 1.8702868 Neighbor list builds = 38 Dangerous builds = 0 undump sci unfix 2_2_fixed log 2.3_Velocities.out