#------------------------------------------------------------------------------- # 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 = 0.0384 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25493894 grid = 36 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0037055622 estimated relative force accuracy = 1.115919e-05 using double precision KISS FFT 3d grid and FFT values/proc = 7000 2016 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 = 7 5 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) = 13.22 | 13.51 | 13.9 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 0 243.95568 3321.8491 11542.165 143778.81 1.3074423 -12205.707 -11474.804 -10945.984 -101.68908 -225.78397 141.0803 -352833.05 45.402 32.1502 98.5 1.5707963 1.5707963 1.5707963 -0.080511264 0.12362206 49.824098 100 27.287417 109.58891 -12401.095 143778.81 1.3074423 11413.798 12277.189 13512.3 -362.22944 26.894482 188.82827 -364340.61 45.402 32.1502 98.5 1.5707963 1.5707963 1.5707963 -6.2218902 16.385548 -8.1906604 200 21.911117 54.873827 -12121.074 143778.81 1.3074423 11255.562 11951.983 13155.676 -405.00955 -10.492989 103.5867 -364741.48 45.402 32.1502 98.5 1.5707963 1.5707963 1.5707963 -2.6779644 1.410047 -19.618169 300 6.8804779 35.736949 -12084.9 143778.81 1.3074423 11263.951 11885.657 13105.093 -333.75112 -95.423906 60.939825 -364892.12 45.402 32.1502 98.5 1.5707963 1.5707963 1.5707963 -8.1994415 -4.9380013 -24.94477 400 2.0398199 18.100227 -12021.18 143778.81 1.3074423 11275.087 11866.121 12922.332 -300.09552 -133.1649 19.496622 -364957.16 45.402 32.1502 98.5 1.5707963 1.5707963 1.5707963 -6.3003595 -6.4584754 -29.978521 500 2.5507262 16.270395 -11905.922 143778.81 1.3074423 11194.978 11742.028 12780.76 -316.59432 -118.31424 19.11277 -364998.41 45.402 32.1502 98.5 1.5707963 1.5707963 1.5707963 -8.7469262 -2.6501292 -34.575522 600 1.3768606 9.7173308 -11817.948 143778.81 1.3074423 11100.657 11681.88 12671.307 -294.54036 -116.1459 17.467581 -365015.11 45.402 32.1502 98.5 1.5707963 1.5707963 1.5707963 -8.7964269 -4.8863472 -32.044004 700 1.1226784 11.610024 -11762.713 143778.81 1.3074423 11031.351 11637.747 12619.04 -304.74657 -130.5693 13.324825 -365025.33 45.402 32.1502 98.5 1.5707963 1.5707963 1.5707963 -7.458118 -6.2605563 -32.297268 800 1.4850816 6.8277605 -11709.349 143778.81 1.3074423 10968.557 11605.769 12553.72 -332.53487 -148.37289 23.828654 -365035.12 45.402 32.1502 98.5 1.5707963 1.5707963 1.5707963 -6.2197491 -6.4571849 -29.617666 900 1.0807673 7.3900785 -11661.147 143778.81 1.3074423 10941.377 11554.929 12487.134 -330.40133 -184.92094 5.0485748 -365040.14 45.402 32.1502 98.5 1.5707963 1.5707963 1.5707963 -6.3452101 1.5220254 -32.035667 1000 1.181254 6.1104297 -11600.698 143778.81 1.3074423 10905.794 11508.825 12387.476 -309.85759 -187.95534 12.304609 -365046.31 45.402 32.1502 98.5 1.5707963 1.5707963 1.5707963 -3.550118 -1.1448047 -35.632289 1100 1.4395214 9.2332419 -11526.145 143778.81 1.3074423 10850.694 11465.429 12262.312 -309.8472 -177.8323 12.573474 -365050.55 45.402 32.1502 98.5 1.5707963 1.5707963 1.5707963 -4.02488 0.73602924 -31.952311 1200 1.0784126 5.2134314 -11432.405 143778.81 1.3074423 10775.892 11400.802 12120.522 -294.5405 -184.10421 21.985375 -365056.11 45.402 32.1502 98.5 1.5707963 1.5707963 1.5707963 -4.8872038 1.3977864 -34.524176 1300 0.68421851 5.2087816 -11367.386 143778.81 1.3074423 10721.64 11359.386 12021.131 -298.11708 -189.04741 25.781271 -365059.31 45.402 32.1502 98.5 1.5707963 1.5707963 1.5707963 -2.4333875 1.8793974 -29.03901 1400 0.60701026 4.7659494 -11320.592 143778.81 1.3074423 10686.634 11327.9 11947.243 -290.72673 -191.41145 24.282963 -365062.53 45.402 32.1502 98.5 1.5707963 1.5707963 1.5707963 -4.4836318 2.1413522 -28.48747 1500 0.6665636 4.7384391 -11274.056 143778.81 1.3074423 10656.151 11295.489 11870.528 -276.32782 -195.46667 26.4058 -365063.9 45.402 32.1502 98.5 1.5707963 1.5707963 1.5707963 -4.4071268 3.2200949 -25.423447 1600 1.3286128 7.05757 -11173.559 143778.81 1.3074423 10581.268 11221.309 11718.101 -253.93136 -189.94816 26.116816 -365066.83 45.402 32.1502 98.5 1.5707963 1.5707963 1.5707963 -4.4485081 4.4292847 -24.535044 1700 0.69764445 4.5558593 -11053.021 143778.81 1.3074423 10502.109 11134.734 11522.221 -240.71634 -180.48179 25.498218 -365069.83 45.402 32.1502 98.5 1.5707963 1.5707963 1.5707963 -1.8741162 5.949479 -22.987193 1800 0.76628193 5.8155148 -10932.948 143778.81 1.3074423 10416.955 11049.026 11332.865 -225.71323 -179.27836 15.968794 -365076.01 45.402 32.1502 98.5 1.5707963 1.5707963 1.5707963 -3.4026297 4.4544943 -19.68925 1900 0.43273658 2.7772521 -10888.963 143778.81 1.3074423 10383.887 11017.88 11265.124 -228.58716 -178.89184 21.902041 -365079.15 45.402 32.1502 98.5 1.5707963 1.5707963 1.5707963 -1.9479015 6.4582602 -19.183639 2000 0.60344135 4.1355584 -10825.614 143778.81 1.3074423 10339.937 10972.548 11164.356 -223.69076 -164.41037 15.621057 -365080.35 45.402 32.1502 98.5 1.5707963 1.5707963 1.5707963 -3.1145993 4.580134 -19.668703 2100 0.91250011 5.8165316 -10728.411 143778.81 1.3074423 10269.456 10897.977 11017.802 -208.76994 -152.99472 11.648809 -365082.81 45.402 32.1502 98.5 1.5707963 1.5707963 1.5707963 0.92622519 8.4524797 -13.105931 2200 3.3150809 20.854943 -10598.48 143778.81 1.3074423 10132.622 10814.491 10848.327 -205.12756 -127.42041 -6.1370554 -365097.74 45.402 32.1502 98.5 1.5707963 1.5707963 1.5707963 -1.2441842 -0.99624282 -20.138522 2300 0.9838636 7.2762324 -10571.637 143778.81 1.3074423 10121.02 10785.6 10808.289 -180.81896 -88.883524 -10.417415 -365108.87 45.402 32.1502 98.5 1.5707963 1.5707963 1.5707963 -6.3909547 1.8551625 -23.608664 2400 0.98055813 5.4228785 -10559.031 143778.81 1.3074423 10091.368 10774.941 10810.786 -187.3235 -90.950053 -35.980793 -365119.6 45.402 32.1502 98.5 1.5707963 1.5707963 1.5707963 -5.8126605 3.6599678 -25.278036 2500 1.9302049 8.7365695 -10545.326 143778.81 1.3074423 10075.039 10742.918 10818.022 -162.70689 -83.845113 -58.872916 -365123.42 45.402 32.1502 98.5 1.5707963 1.5707963 1.5707963 -3.030582 0.8374625 -25.904832 2600 2.3126537 11.776013 -10516.038 143778.81 1.3074423 10081.622 10723.023 10743.47 -184.83923 -61.561499 -87.423623 -365132.39 45.402 32.1502 98.5 1.5707963 1.5707963 1.5707963 -5.7121719 3.7796551 -27.437231 2700 1.9402792 8.1571182 -10491.367 143778.81 1.3074423 10063.062 10704.123 10706.915 -157.09754 -65.531803 -98.192131 -365141.31 45.402 32.1502 98.5 1.5707963 1.5707963 1.5707963 -2.8911578 0.66986026 -27.489723 2800 0.72226494 3.7269775 -10460.959 143778.81 1.3074423 10054.761 10680.999 10647.117 -151.6959 -72.081231 -97.244976 -365145.02 45.402 32.1502 98.5 1.5707963 1.5707963 1.5707963 -0.45535706 1.8247615 -27.99464 2900 2.4298113 15.158017 -10330.746 143778.81 1.3074423 9955.7202 10591.302 10445.216 -124.7404 -57.335601 -85.465594 -365157.64 45.402 32.1502 98.5 1.5707963 1.5707963 1.5707963 -2.1293876 3.9953475 -28.74433 3000 1.5414898 9.4401195 -10317.433 143778.81 1.3074423 9951.6494 10571.216 10429.434 -147.41196 -64.010796 -103.33163 -365170.26 45.402 32.1502 98.5 1.5707963 1.5707963 1.5707963 -0.39442332 6.7464905 -26.708329 Loop time of 47.3248 on 32 procs for 3000 steps with 12250 atoms 99.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -352833.054019218 -365170.175854476 -365170.257800094 Force two-norm initial, final = 3321.8491 9.4401195 Force max component initial, final = 243.95568 1.5414898 Final line search alpha, max atom move = 0.0016300531 0.0025127101 Iterations, force evaluations = 3000 5152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.219 | 26.711 | 34.495 | 108.3 | 56.44 Bond | 0.035708 | 0.09052 | 0.12754 | 9.1 | 0.19 Kspace | 9.1809 | 17.029 | 27.511 | 136.6 | 35.98 Neigh | 0.35909 | 0.36104 | 0.3635 | 0.2 | 0.76 Comm | 2.482 | 2.6659 | 2.821 | 7.9 | 5.63 Output | 0.01032 | 0.010345 | 0.010863 | 0.1 | 0.02 Modify | 0.0060856 | 0.013313 | 0.025963 | 5.2 | 0.03 Other | | 0.4433 | | | 0.94 Nlocal: 382.812 ave 450 max 265 min Histogram: 2 2 0 4 3 5 0 1 6 9 Nghost: 7237.19 ave 8242 max 6277 min Histogram: 8 0 3 3 2 4 4 0 0 8 Neighs: 191063 ave 259155 max 88891 min Histogram: 3 1 0 4 4 4 0 3 9 4 Total # of neighbors = 6114019 Ave neighs/atom = 499.10359 Ave special neighs/atom = 1.6481633 Neighbor list builds = 53 Dangerous builds = 0 undump sci unfix 2_2_fixed log 2.3_Velocities.out