#------------------------------------------------------------------------------- # 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 minimize 0.0 1.0 3000 10000 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25606163 grid = 30 30 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0024979572 estimated relative force accuracy = 7.5225239e-06 using double precision KISS FFT 3d grid and FFT values/proc = 10648 3600 generated 0 of 6 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) = 12.26 | 12.27 | 12.28 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 1686.3857 7966.1089 -24071.521 64686.415 1.0002033 25258.416 22688.933 24267.213 3986.0277 -115.38773 -4754.192 29726.964 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 1.5347723e-12 4.2632564e-14 -3.4390268e-12 100 79.862869 310.00774 -4563.3536 64686.415 1.0002033 4378.7515 4707.1836 4604.1256 -104.73579 -10.078058 317.80925 -27956.485 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 -1.9220181e-12 -3.4106051e-13 -1.060485e-12 200 18.661396 147.2572 -4670.6183 64686.415 1.0002033 4549.4964 4735.3672 4726.9912 444.64097 236.21563 -46.846042 -30233.84 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 -1.4104273e-12 5.9863225e-13 -1.8474111e-13 300 8.962069 63.828504 -5066.1016 64686.415 1.0002033 4970.9947 5026.6884 5200.6218 243.69801 57.354908 -94.557687 -30844.75 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 9.8054898e-13 -2.5721647e-12 -1.2398971e-12 400 9.4816888 51.770287 -5032.9499 64686.415 1.0002033 4855.7172 5014.5603 5228.5722 207.77351 -75.01208 -72.936279 -31101.23 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 -1.3131718e-12 -1.5454305e-13 -1.5116797e-12 500 5.4514155 24.410535 -5124.6012 64686.415 1.0002033 5042.8727 5164.4657 5166.4652 176.36149 -120.66407 -59.766989 -31224.33 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 1.1404211e-12 -1.4561685e-12 -1.7230661e-13 600 5.0310153 20.506252 -5027.8741 64686.415 1.0002033 4886.4133 5128.4835 5068.7256 225.77855 -71.700706 -49.469998 -31308.111 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 2.9242164e-12 -1.358913e-12 -8.7929664e-14 700 2.0060968 17.179674 -4981.4939 64686.415 1.0002033 4977.6706 5035.8002 4931.0109 165.90997 37.616947 -123.03534 -31364.682 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 -1.6640023e-12 6.7679196e-13 1.0796919e-12 800 1.395808 13.779977 -5041.4929 64686.415 1.0002033 5080.814 5087.9765 4955.6882 196.45476 78.298827 -121.04179 -31407.577 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 4.6762594e-13 6.8900441e-13 -2.1218582e-12 900 1.4092259 9.3494197 -5060.2831 64686.415 1.0002033 5093.1409 5048.4234 5039.2849 185.18519 63.554058 -133.79935 -31430.233 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 -7.2608586e-13 -2.2781776e-13 -3.3044678e-12 1000 1.2147276 6.5303642 -5050.6553 64686.415 1.0002033 5087.0322 5026.4551 5038.4786 190.21549 67.457323 -136.10611 -31437.236 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 1.6053825e-12 -7.1909145e-13 1.1586843e-12 1100 2.0958529 10.901931 -5048.2771 64686.415 1.0002033 5123.0998 4990.7178 5031.0136 180.58156 86.059284 -149.9849 -31444.179 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 2.7746694e-12 9.8598907e-13 3.5216274e-12 1200 1.5445803 7.0860914 -5107.8135 64686.415 1.0002033 5210.4998 5010.5525 5102.3883 180.7828 106.05497 -81.211455 -31461.188 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 -8.1912255e-13 -1.0265122e-12 -7.5006668e-13 1300 1.3603162 6.3434948 -5078.6246 64686.415 1.0002033 5191.4746 4953.3892 5091.0101 177.46596 82.252292 -76.262114 -31465.239 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 -6.4881434e-13 -2.1498359e-12 1.662448e-12 1400 2.5339167 13.292008 -5063.966 64686.415 1.0002033 5163.7142 4974.6833 5053.5005 137.733 41.802295 -88.930648 -31471.071 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 -5.8619776e-13 -1.5860646e-12 1.6400215e-12 1500 0.38791683 3.9738606 -5115.0254 64686.415 1.0002033 5165.13 5038.1104 5141.8357 124.66381 17.606588 -89.639663 -31477.686 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 2.459255e-12 1.3823387e-12 -2.1573854e-12 1600 2.9181303 11.767467 -5103.8306 64686.415 1.0002033 5141.151 5013.9912 5156.3497 107.43923 -13.844056 -50.365029 -31485.429 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 -1.0591528e-12 -1.2878587e-14 -4.8594462e-13 1700 5.1880574 18.825277 -5065.0655 64686.415 1.0002033 5094.846 4985.733 5114.6176 130.63695 -2.8043524 -46.794433 -31497.566 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 1.0583756e-12 -1.6786572e-13 -5.7376326e-13 1800 1.1781408 5.843304 -5035.7882 64686.415 1.0002033 5035.4553 4943.0573 5128.8519 124.64585 5.8054543 -75.42543 -31506.931 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 3.444578e-12 -3.2915892e-12 -2.7522429e-13 1900 3.769823 15.420845 -5070.8582 64686.415 1.0002033 5025.4954 5013.8448 5173.2344 116.4157 31.751808 -101.38009 -31515.583 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 -2.797762e-14 -6.6169292e-13 -5.8064664e-14 2000 1.6323828 6.2182017 -5074.9591 64686.415 1.0002033 5004.5728 5021.3667 5198.9377 99.776018 45.852387 -83.239598 -31518.146 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 -1.3155588e-12 1.1484147e-12 2.4866775e-12 2100 1.1119814 6.752965 -5079.032 64686.415 1.0002033 5007.4723 5017.6388 5211.9849 115.84869 58.547216 -92.577639 -31522.293 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 9.5334851e-13 9.4463326e-13 2.2508662e-12 2200 1.4321189 6.9830939 -5058.1186 64686.415 1.0002033 5014.8776 4993.8992 5165.5791 107.88257 41.153571 -76.974402 -31529.293 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 3.4011682e-13 6.9566575e-13 -1.1057821e-12 2300 0.57932154 4.343913 -5084.0735 64686.415 1.0002033 5046.2881 5021.9762 5183.9563 126.12022 57.780527 -63.243452 -31532.686 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 -7.8159701e-14 -1.1551871e-12 6.4670491e-13 2400 1.0147964 6.0076023 -5058.8454 64686.415 1.0002033 5032.326 4993.5291 5150.681 117.953 45.733091 -67.291714 -31535.51 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 1.6822099e-12 1.4113155e-12 3.0153657e-13 2500 0.67748443 5.5465797 -5081.1235 64686.415 1.0002033 5028.1512 5031.6994 5183.5199 115.65207 52.509454 -57.905846 -31538.999 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 1.3754553e-12 3.3623104e-12 -1.0399459e-12 2600 1.4965406 6.8339636 -5094.8609 64686.415 1.0002033 5035.8617 5029.2793 5219.4417 144.77662 47.717261 -58.266676 -31541.916 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 -7.0997375e-13 -4.2255088e-13 6.6280315e-13 2700 0.64387268 5.0899757 -5119.1491 64686.415 1.0002033 5048.1417 5061.2982 5248.0075 131.52249 17.20778 -64.828172 -31547.27 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 -1.2012613e-13 -4.6207482e-13 3.181011e-12 2800 1.7281931 6.8278105 -5160.8372 64686.415 1.0002033 5096.2463 5075.6259 5310.6393 124.20899 25.163448 -24.90544 -31549.024 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 -2.2066793e-12 -2.984557e-12 -2.1286306e-12 2900 0.50448334 2.9445528 -5160.1986 64686.415 1.0002033 5105.9914 5068.1373 5306.4671 132.14229 23.171377 -21.47754 -31550.257 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 1.670164e-12 9.8004937e-13 -5.6643579e-13 3000 0.98804059 4.0063805 -5144.1993 64686.415 1.0002033 5100.9729 5061.5127 5270.1123 147.49976 22.949024 5.9424993 -31552.68 40.142495 40.142495 40.142495 1.5707963 1.5707963 1.5707963 1.5757395e-12 -1.9992896e-12 -1.9939606e-12 Loop time of 70.1573 on 8 procs for 3000 steps with 6463 atoms 99.3% CPU use with 8 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 29726.9637520701 -31552.665898696 -31552.6798985626 Force two-norm initial, final = 7966.1089 4.0063805 Force max component initial, final = 1686.3857 0.98804059 Final line search alpha, max atom move = 0.0028744842 0.0028401071 Iterations, force evaluations = 3000 5997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.42 | 57.74 | 58.912 | 13.9 | 82.30 Bond | 0.17438 | 0.18563 | 0.19263 | 1.4 | 0.26 Kspace | 9.0141 | 10.192 | 11.534 | 33.2 | 14.53 Neigh | 0.70418 | 0.70491 | 0.70555 | 0.1 | 1.00 Comm | 1.0326 | 1.049 | 1.0631 | 1.3 | 1.50 Output | 0.007612 | 0.0076628 | 0.0079622 | 0.1 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2783 | | | 0.40 Nlocal: 807.875 ave 831 max 773 min Histogram: 1 0 0 0 2 1 1 1 0 2 Nghost: 10356.4 ave 10440 max 10276 min Histogram: 1 0 3 0 0 0 1 1 1 1 Neighs: 463866 ave 474215 max 450786 min Histogram: 1 0 0 1 1 1 1 1 1 1 Total # of neighbors = 3710927 Ave neighs/atom = 574.18026 Ave special neighs/atom = 1.9969055 Neighbor list builds = 63 Dangerous builds = 3 undump sci log 2.3_Velocities.out