#------------------------------------------------------------------------------- # 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) = 0.25064772 grid = 27 27 27 stencil order = 5 estimated absolute RMS force accuracy = 0.0038579523 estimated relative force accuracy = 1.1618109e-05 using double precision KISS FFT 3d grid and FFT values/proc = 8000 2916 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) = 11.67 | 11.96 | 12.08 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 1252.0764 9030.367 3737.7389 61383.024 1.0542115 -6374.6068 -6148.2956 1309.6859 -4432.4346 1611.3105 -4449.8286 33114.343 39.447192 39.447192 39.447192 1.5707963 1.5707963 1.5707963 3.1832315e-12 -3.7516656e-12 -6.2527761e-13 100 92.370084 299.65149 -4437.2519 61383.024 1.0542115 4467.6341 4203.9452 4640.1763 117.04013 -158.75988 238.20338 -42393.754 39.447192 39.447192 39.447192 1.5707963 1.5707963 1.5707963 -2.9487524e-13 -2.643219e-12 -2.4158453e-13 200 55.655776 141.22174 -4548.9581 61383.024 1.0542115 4705.0843 4228.4845 4713.3055 -33.752734 -251.51197 135.70309 -44632.434 39.447192 39.447192 39.447192 1.5707963 1.5707963 1.5707963 2.4726887e-12 -9.8498987e-13 -1.9815261e-12 300 9.8289147 55.378596 -4599.5341 61383.024 1.0542115 4712.2715 4435.7577 4650.5731 -32.16897 -183.02595 -0.62893366 -45215.771 39.447192 39.447192 39.447192 1.5707963 1.5707963 1.5707963 -1.1972645e-12 2.8244074e-13 1.0924595e-12 400 2.1437807 27.627511 -4301.4066 61383.024 1.0542115 4309.1501 4141.5619 4453.5078 -166.16485 -286.76858 -106.11105 -45463.496 39.447192 39.447192 39.447192 1.5707963 1.5707963 1.5707963 -1.5791812e-12 1.3984369e-12 2.0214941e-12 500 5.9106293 31.812135 -4376.2744 61383.024 1.0542115 4481.2974 4113.5634 4533.9624 -171.90383 -179.39444 -82.265409 -45578.385 39.447192 39.447192 39.447192 1.5707963 1.5707963 1.5707963 -1.1626256e-12 -1.6671109e-12 -4.4741988e-13 600 4.3822723 23.64856 -4484.9553 61383.024 1.0542115 4538.4786 4176.6832 4739.7041 -218.84115 -127.06571 -97.948787 -45671.122 39.447192 39.447192 39.447192 1.5707963 1.5707963 1.5707963 8.5842444e-13 -7.6028073e-13 6.2172489e-14 700 3.847739 18.644323 -4491.2783 61383.024 1.0542115 4516.3286 4179.8464 4777.6597 -260.76657 -25.07659 -63.675032 -45716.546 39.447192 39.447192 39.447192 1.5707963 1.5707963 1.5707963 1.0023093e-12 1.6067148e-12 -1.9402258e-12 800 6.0461821 17.776318 -4479.5614 61383.024 1.0542115 4455.888 4207.4866 4775.3096 -244.17162 55.479805 2.435084 -45744.782 39.447192 39.447192 39.447192 1.5707963 1.5707963 1.5707963 -1.8429702e-14 -1.5746293e-12 -4.7961635e-13 900 0.76674813 8.5814228 -4495.3686 61383.024 1.0542115 4444.2684 4255.0587 4786.7787 -245.58416 82.993277 14.248883 -45759.479 39.447192 39.447192 39.447192 1.5707963 1.5707963 1.5707963 4.2699178e-13 9.4046992e-13 -1.239453e-12 1000 2.7840675 13.23215 -4501.2748 61383.024 1.0542115 4414.2753 4342.9443 4746.6048 -260.01101 92.088515 -35.154519 -45776.774 39.447192 39.447192 39.447192 1.5707963 1.5707963 1.5707963 1.4821477e-12 -1.66267e-12 -2.3692159e-12 1100 0.75524062 7.565136 -4530.0325 61383.024 1.0542115 4397.6348 4390.2602 4802.2024 -267.47124 72.316055 -91.456695 -45786.174 39.447192 39.447192 39.447192 1.5707963 1.5707963 1.5707963 2.045808e-12 2.0040913e-12 -5.0137672e-13 1200 2.07518 5.3948433 -4511.2383 61383.024 1.0542115 4342.9818 4384.211 4806.522 -247.52905 45.259709 -115.56286 -45790.755 39.447192 39.447192 39.447192 1.5707963 1.5707963 1.5707963 -2.3514524e-13 -3.9540593e-13 -4.9760196e-13 1300 1.938239 10.139107 -4492.249 61383.024 1.0542115 4365.7159 4326.9385 4784.0927 -311.70741 58.598717 -121.78788 -45799.562 39.447192 39.447192 39.447192 1.5707963 1.5707963 1.5707963 -2.961853e-12 -1.3529178e-12 -2.5988101e-12 1400 2.3480064 12.034444 -4512.4197 61383.024 1.0542115 4372.1221 4358.0905 4807.0465 -332.6826 17.331182 -108.54747 -45815.653 39.447192 39.447192 39.447192 1.5707963 1.5707963 1.5707963 1.7288393e-12 2.8030911e-12 4.8183679e-13 1500 0.18203326 2.0261798 -4521.0054 61383.024 1.0542115 4361.3378 4383.0749 4818.6035 -317.34626 4.7572977 -87.601489 -45818.835 39.447192 39.447192 39.447192 1.5707963 1.5707963 1.5707963 2.3004931e-12 3.7281289e-13 7.4751316e-13 1600 2.5185183 8.0702525 -4556.4844 61383.024 1.0542115 4424.853 4397.4643 4847.1358 -317.99899 23.65803 -82.89687 -45823.691 39.447192 39.447192 39.447192 1.5707963 1.5707963 1.5707963 -1.4952484e-12 -1.5010215e-12 -5.8719696e-13 1700 1.424618 9.401563 -4590.9816 61383.024 1.0542115 4433.5074 4448.9088 4890.5286 -282.50802 0.46039711 -102.47267 -45830.315 39.447192 39.447192 39.447192 1.5707963 1.5707963 1.5707963 9.2059693e-13 -8.2422957e-13 8.3144602e-13 1800 2.0556254 8.6389554 -4578.1646 61383.024 1.0542115 4438.4586 4386.7239 4909.3114 -238.52131 21.283733 -127.76563 -45837.598 39.447192 39.447192 39.447192 1.5707963 1.5707963 1.5707963 -2.7289282e-13 2.4077962e-13 -1.9633184e-12 1900 2.6329187 9.0700322 -4562.1026 61383.024 1.0542115 4466.8759 4345.8626 4873.5691 -228.08358 24.114036 -124.18971 -45844.459 39.447192 39.447192 39.447192 1.5707963 1.5707963 1.5707963 -2.4800162e-12 1.254552e-13 -4.9718007e-12 2000 0.62252527 3.7077817 -4576.3059 61383.024 1.0542115 4464.6239 4382.5439 4881.75 -205.99379 -1.0437876 -104.28647 -45850.647 39.447192 39.447192 39.447192 1.5707963 1.5707963 1.5707963 2.6002533e-12 2.2022384e-12 -2.5499602e-12 2100 0.5874972 5.3036641 -4580.0659 61383.024 1.0542115 4480.7367 4394.9434 4864.5175 -204.22196 5.0044999 -109.98613 -45851.196 39.447192 39.447192 39.447192 1.5707963 1.5707963 1.5707963 3.6617376e-12 -8.4957041e-13 -1.871725e-12 2200 2.1013715 10.22708 -4550.6244 61383.024 1.0542115 4458.8518 4378.6923 4814.3292 -189.91547 -6.7130061 -101.23102 -45855.564 39.447192 39.447192 39.447192 1.5707963 1.5707963 1.5707963 -1.9630964e-12 -1.4050983e-12 -4.2854609e-13 2300 0.20442858 1.3870808 -4552.7025 61383.024 1.0542115 4455.2376 4377.3962 4825.4738 -191.64282 -5.8665912 -109.63202 -45857.487 39.447192 39.447192 39.447192 1.5707963 1.5707963 1.5707963 -2.3088476e-12 3.3983927e-13 8.3806573e-13 2400 0.90968744 4.1490422 -4530.0574 61383.024 1.0542115 4431.6074 4343.3604 4815.2045 -219.162 -20.813664 -122.88772 -45859.098 39.447192 39.447192 39.447192 1.5707963 1.5707963 1.5707963 -1.4367396e-12 5.9818817e-13 2.573497e-12 2500 0.70296509 2.8946492 -4533.9946 61383.024 1.0542115 4419.7789 4350.6319 4831.5729 -229.22978 -33.057778 -117.61546 -45860.229 39.447192 39.447192 39.447192 1.5707963 1.5707963 1.5707963 2.4408253e-13 -1.1914775e-12 6.5336625e-13 2600 2.0832724 6.5361988 -4537.7879 61383.024 1.0542115 4435.3804 4350.1596 4827.8237 -226.38405 -23.99711 -134.3735 -45861.678 39.447192 39.447192 39.447192 1.5707963 1.5707963 1.5707963 -3.1508129e-13 2.4656943e-12 6.3304917e-13 2700 1.6601458 6.7435694 -4567.3281 61383.024 1.0542115 4428.763 4427.6115 4845.6097 -232.2817 -37.66947 -167.0438 -45868.73 39.447192 39.447192 39.447192 1.5707963 1.5707963 1.5707963 1.7501556e-12 -3.3117953e-13 8.1834539e-13 2800 0.50040988 3.9097968 -4574.1908 61383.024 1.0542115 4407.1418 4462.9291 4852.5014 -234.90117 -31.487652 -153.31222 -45871.089 39.447192 39.447192 39.447192 1.5707963 1.5707963 1.5707963 -3.3523184e-13 -2.344791e-12 -1.4729329e-12 2900 4.1184143 11.112079 -4621.275 61383.024 1.0542115 4449.1579 4514.7032 4899.9639 -294.9554 5.9250883 -168.53458 -45878.655 39.447192 39.447192 39.447192 1.5707963 1.5707963 1.5707963 9.3747232e-13 -7.8226314e-13 -8.766321e-13 3000 0.9254947 4.3343286 -4638.8923 61383.024 1.0542115 4487.4602 4523.1504 4906.0664 -271.91324 47.806852 -167.22122 -45883.32 39.447192 39.447192 39.447192 1.5707963 1.5707963 1.5707963 9.1038288e-13 4.4056425e-13 -2.9642955e-12 Loop time of 83.8232 on 8 procs for 3000 steps with 6029 atoms 99.0% CPU use with 8 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 33114.3427254099 -45883.2827689685 -45883.3197037644 Force two-norm initial, final = 9030.367 4.3343286 Force max component initial, final = 1252.0764 0.9254947 Final line search alpha, max atom move = 0.0013282415 0.0012292805 Iterations, force evaluations = 3000 5945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.218 | 64.432 | 72.493 | 57.6 | 76.87 Bond | 0.19311 | 0.21309 | 0.24037 | 3.3 | 0.25 Kspace | 8.6092 | 16.69 | 22.926 | 113.6 | 19.91 Neigh | 0.84268 | 0.84318 | 0.84369 | 0.0 | 1.01 Comm | 1.2909 | 1.305 | 1.3216 | 1.2 | 1.56 Output | 0.0077224 | 0.0077851 | 0.0081765 | 0.2 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3326 | | | 0.40 Nlocal: 753.625 ave 790 max 727 min Histogram: 1 1 2 1 0 1 0 0 0 2 Nghost: 9903.62 ave 9996 max 9783 min Histogram: 1 1 0 0 1 1 1 1 0 2 Neighs: 425112 ave 456349 max 399103 min Histogram: 1 2 0 1 1 0 0 1 1 1 Total # of neighbors = 3400899 Ave neighs/atom = 564.09006 Ave special neighs/atom = 1.9396251 Neighbor list builds = 65 Dangerous builds = 2 undump sci log 2.3_Velocities.out