#------------------------------------------------------------------------------- # 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) = 0.25646456 grid = 30 30 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0024704977 estimated relative force accuracy = 7.4398305e-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) = 12.23 | 12.25 | 12.26 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 2047.6861 10152.765 4223.6366 63413.107 1.0257024 -2789.3095 -6011.3238 -3870.2764 -2210.2485 -5790.445 -2276.6092 34918.476 39.877355 39.877355 39.877355 1.5707963 1.5707963 1.5707963 5.4569682e-12 -1.5916157e-12 5.4569682e-12 100 79.67186 298.62068 -4928.1574 63413.107 1.0257024 4720.392 5075.0129 4989.0672 -118.30246 153.25771 -23.564912 -35042.16 39.877355 39.877355 39.877355 1.5707963 1.5707963 1.5707963 9.672263e-13 1.936229e-12 -4.1033843e-13 200 19.001182 131.38422 -4356.5005 63413.107 1.0257024 4003.1792 4333.368 4732.9543 -64.054325 314.72647 -382.25393 -37118.146 39.877355 39.877355 39.877355 1.5707963 1.5707963 1.5707963 -1.0587087e-12 -8.31335e-13 -8.0291329e-13 300 45.356531 92.631995 -4624.0568 63413.107 1.0257024 4253.9906 4577.1457 5041.0342 -185.54687 237.64797 -187.15217 -37758.865 39.877355 39.877355 39.877355 1.5707963 1.5707963 1.5707963 6.8212103e-13 6.3593575e-13 1.0134116e-12 400 18.874834 49.989761 -4733.2425 63413.107 1.0257024 4269.3318 4917.4738 5012.922 -167.86502 220.81185 -421.01942 -38027.53 39.877355 39.877355 39.877355 1.5707963 1.5707963 1.5707963 -1.6697754e-13 -1.3731238e-12 1.2256862e-13 500 10.774215 41.062964 -4729.7783 63413.107 1.0257024 4298.0065 4912.9758 4978.3526 -127.43249 217.68381 -408.84906 -38182.81 39.877355 39.877355 39.877355 1.5707963 1.5707963 1.5707963 -2.6840752e-12 1.6617818e-12 -2.3847591e-12 600 5.4209545 29.833726 -4772.6237 63413.107 1.0257024 4312.4169 4963.0408 5042.4136 -129.59313 260.18567 -368.06818 -38296.593 39.877355 39.877355 39.877355 1.5707963 1.5707963 1.5707963 3.7170267e-12 4.7517545e-14 1.1879386e-12 700 5.6634263 18.180391 -4725.1431 63413.107 1.0257024 4326.8218 4825.9397 5022.6678 -144.80367 254.89986 -271.21444 -38355.396 39.877355 39.877355 39.877355 1.5707963 1.5707963 1.5707963 1.5627499e-12 5.7953642e-13 -2.3936408e-12 800 5.4044039 15.235007 -4753.4602 63413.107 1.0257024 4372.793 4834.9041 5052.6833 -69.004995 172.83061 -186.20285 -38405.54 39.877355 39.877355 39.877355 1.5707963 1.5707963 1.5707963 -2.4957814e-12 -1.0338397e-12 -1.5503154e-12 900 8.566306 24.481855 -4795.4348 63413.107 1.0257024 4394.9146 4840.9749 5150.4149 -105.61102 173.40509 -196.04359 -38438.856 39.877355 39.877355 39.877355 1.5707963 1.5707963 1.5707963 -4.2099657e-13 1.0160761e-12 6.1062266e-13 1000 3.5073304 16.219717 -4818.4049 63413.107 1.0257024 4465.5638 4811.5493 5178.1017 -129.46837 154.89927 -145.47674 -38468.709 39.877355 39.877355 39.877355 1.5707963 1.5707963 1.5707963 7.0166095e-14 1.4992452e-12 -3.8191672e-13 1100 2.5535826 15.475619 -4810.0703 63413.107 1.0257024 4418.4594 4833.4544 5178.2972 -125.90398 142.64418 -139.37492 -38490.021 39.877355 39.877355 39.877355 1.5707963 1.5707963 1.5707963 -1.3216095e-12 -1.5263346e-12 -1.7889024e-12 1200 4.1286163 14.633823 -4837.0198 63413.107 1.0257024 4487.2339 4804.6259 5219.1995 -127.07201 128.18467 -120.29329 -38504.824 39.877355 39.877355 39.877355 1.5707963 1.5707963 1.5707963 -4.1855408e-13 7.9358742e-13 -1.7965629e-12 1300 3.0910029 12.175201 -4807.0011 63413.107 1.0257024 4449.4995 4784.2599 5187.2439 -134.30415 116.83536 -94.547183 -38520.715 39.877355 39.877355 39.877355 1.5707963 1.5707963 1.5707963 -2.3816504e-12 9.1615604e-13 7.2075679e-13 1400 2.2947651 14.647454 -4837.483 63413.107 1.0257024 4495.8463 4819.2729 5197.3299 -155.50075 67.81235 -107.17348 -38536.541 39.877355 39.877355 39.877355 1.5707963 1.5707963 1.5707963 -9.876544e-13 1.4477308e-13 -2.4451552e-12 1500 3.3213814 12.195005 -4824.2379 63413.107 1.0257024 4487.2756 4771.8314 5213.6069 -209.8608 70.868229 -119.63729 -38547.448 39.877355 39.877355 39.877355 1.5707963 1.5707963 1.5707963 5.1731952e-12 -2.5219826e-12 -1.6872059e-12 1600 0.95310982 4.1960981 -4808.79 63413.107 1.0257024 4471.1724 4717.866 5237.3317 -214.31516 87.522828 -127.49555 -38550.479 39.877355 39.877355 39.877355 1.5707963 1.5707963 1.5707963 -3.1780134e-12 -1.8680613e-12 -9.5146113e-13 1700 0.22190112 1.7995476 -4837.4311 63413.107 1.0257024 4486.4125 4770.4281 5255.4527 -217.24924 73.612649 -129.21491 -38552.259 39.877355 39.877355 39.877355 1.5707963 1.5707963 1.5707963 -9.2403862e-13 2.6773583e-12 1.3846702e-12 1800 1.3651747 9.5224206 -4869.0781 63413.107 1.0257024 4527.2958 4815.8809 5264.0576 -213.79017 74.277552 -125.94969 -38558.198 39.877355 39.877355 39.877355 1.5707963 1.5707963 1.5707963 -1.2768675e-12 6.6419092e-13 2.9476421e-13 1900 0.29865984 2.8055623 -4855.5853 63413.107 1.0257024 4505.7298 4786.0927 5274.9333 -192.58437 85.683794 -111.93252 -38563.245 39.877355 39.877355 39.877355 1.5707963 1.5707963 1.5707963 -1.7851276e-12 -1.4566126e-12 -2.3387958e-12 2000 0.97983465 5.4689835 -4806.317 63413.107 1.0257024 4468.5298 4726.8885 5223.5327 -182.74203 81.92793 -100.6814 -38566.632 39.877355 39.877355 39.877355 1.5707963 1.5707963 1.5707963 -7.7615692e-13 1.2370105e-12 -1.0249579e-12 2100 0.74963959 6.3239569 -4822.8996 63413.107 1.0257024 4469.4895 4779.6406 5219.5689 -133.11128 89.325469 -102.51818 -38569.005 39.877355 39.877355 39.877355 1.5707963 1.5707963 1.5707963 -2.9589664e-12 1.0997869e-12 -9.9642516e-13 2200 1.1547675 5.5168427 -4790.0383 63413.107 1.0257024 4488.7805 4710.0427 5171.2918 -103.68729 91.731137 -123.29758 -38573.487 39.877355 39.877355 39.877355 1.5707963 1.5707963 1.5707963 -3.5782488e-13 -7.6139095e-13 2.4557023e-12 2300 0.50837896 4.3648285 -4797.6403 63413.107 1.0257024 4485.9331 4716.2717 5190.7162 -104.48549 80.070465 -138.6716 -38583.189 39.877355 39.877355 39.877355 1.5707963 1.5707963 1.5707963 -3.9368508e-13 3.4890979e-12 1.0728085e-12 2400 2.1038647 6.3533038 -4778.9164 63413.107 1.0257024 4446.9933 4721.8949 5167.8611 -89.88971 58.629355 -133.69166 -38584.105 39.877355 39.877355 39.877355 1.5707963 1.5707963 1.5707963 1.2871926e-12 -2.5813796e-12 9.4924069e-15 2500 3.271517 16.809122 -4772.5492 63413.107 1.0257024 4458.9459 4737.6983 5121.0032 -41.469691 45.180837 -106.23089 -38588.145 39.877355 39.877355 39.877355 1.5707963 1.5707963 1.5707963 2.6600944e-13 1.0307311e-12 1.0236256e-13 2600 1.9020879 8.0188735 -4753.62 63413.107 1.0257024 4448.4935 4701.1376 5111.2289 -10.824385 53.033534 -96.700111 -38601.144 39.877355 39.877355 39.877355 1.5707963 1.5707963 1.5707963 -3.663736e-14 1.5738522e-12 -2.2246649e-12 2700 0.37031413 3.1767372 -4763.9655 63413.107 1.0257024 4457.8922 4702.1288 5131.8754 -10.96976 47.208437 -110.91136 -38603.243 39.877355 39.877355 39.877355 1.5707963 1.5707963 1.5707963 3.6699532e-12 3.1330494e-13 1.642575e-12 2800 1.0348917 6.452537 -4744.5408 63413.107 1.0257024 4448.527 4669.907 5115.1885 -18.095932 51.057445 -122.4991 -38608.412 39.877355 39.877355 39.877355 1.5707963 1.5707963 1.5707963 6.3893335e-13 3.6612935e-12 -3.8866688e-12 2900 0.54118116 3.3397597 -4758.3295 63413.107 1.0257024 4488.1108 4683.4068 5103.471 -11.067575 25.775409 -102.74926 -38610.928 39.877355 39.877355 39.877355 1.5707963 1.5707963 1.5707963 -2.6836311e-12 8.7907459e-13 2.270989e-12 3000 1.9231262 5.961996 -4739.7947 63413.107 1.0257024 4487.6239 4669.9707 5061.7895 -9.687892 28.929654 -109.33601 -38612.489 39.877355 39.877355 39.877355 1.5707963 1.5707963 1.5707963 2.8945735e-12 -1.7743307e-12 -9.3924868e-13 Loop time of 80.5798 on 8 procs for 3000 steps with 6290 atoms 99.1% CPU use with 8 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 34918.4760836077 -38612.4490433387 -38612.4886132774 Force two-norm initial, final = 10152.765 5.961996 Force max component initial, final = 2047.6861 1.9231262 Final line search alpha, max atom move = 0.00093641665 0.0018008474 Iterations, force evaluations = 3000 5954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.268 | 60.932 | 68.895 | 64.2 | 75.62 Bond | 0.18278 | 0.20175 | 0.21745 | 2.9 | 0.25 Kspace | 9.1733 | 17.154 | 23.827 | 121.2 | 21.29 Neigh | 0.78082 | 0.78119 | 0.78151 | 0.0 | 0.97 Comm | 1.1843 | 1.1974 | 1.2131 | 1.0 | 1.49 Output | 0.0068218 | 0.0068728 | 0.007207 | 0.2 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3067 | | | 0.38 Nlocal: 786.25 ave 809 max 766 min Histogram: 2 0 0 1 1 1 1 1 0 1 Nghost: 10114.2 ave 10176 max 10030 min Histogram: 1 0 0 3 0 0 0 1 1 2 Neighs: 447892 ave 478294 max 408714 min Histogram: 1 0 1 1 1 0 1 0 0 3 Total # of neighbors = 3583139 Ave neighs/atom = 569.65644 Ave special neighs/atom = 1.9707472 Neighbor list builds = 63 Dangerous builds = 2 undump sci log 2.3_Velocities.out