#------------------------------------------------------------------------------- # 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 = 0.0206 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25741609 grid = 30 30 72 stencil order = 5 estimated absolute RMS force accuracy = 0.0029011973 estimated relative force accuracy = 8.7368694e-06 using double precision KISS FFT 3d grid and FFT values/proc = 7744 2700 generated 0 of 36 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 16 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) = 12.67 | 13.48 | 14.22 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 97.268004 3212.4 16387.511 143908.11 1.3942094 -16192.923 -16218.226 -16751.385 -425.62907 152.84267 305.02668 -266403.36 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -5.6021838e-07 3.4063675e-07 -4.0579285e-05 100 20.032102 94.199265 -6919.0857 143908.11 1.3942094 6886.2144 6709.9221 7161.1205 -285.96141 -65.366373 79.712602 -277893.92 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -13.483676 6.6262138 12.931324 200 9.7572034 45.570109 -6553.9214 143908.11 1.3942094 6663.6843 6211.8087 6786.2713 -326.46083 -153.23402 88.945534 -278254.62 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -16.752856 9.2977057 36.138524 300 3.4216366 31.913628 -6354.4529 143908.11 1.3942094 6492.6198 6102.0626 6468.6762 -337.17864 -210.39641 97.942921 -278379.57 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -9.1808929 3.7526473 49.233103 400 2.9154917 21.478321 -6135.1568 143908.11 1.3942094 6259.9467 5924.6083 6220.9152 -296.77781 -235.51498 92.007853 -278440.81 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -9.4801932 3.5491133 53.866853 500 5.4750087 27.208012 -5868.8562 143908.11 1.3942094 6052.7372 5720.9673 5832.8641 -290.42964 -234.11854 79.769931 -278490.01 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -7.4418979 2.0904107 65.061246 600 5.6673511 28.759245 -5729.0295 143908.11 1.3942094 5936.0351 5636.5405 5614.5128 -320.04642 -203.82147 80.483948 -278550.68 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -4.2842428 1.6588503 59.131009 700 3.4499262 19.383178 -5611.4684 143908.11 1.3942094 5819.3985 5508.9456 5506.0613 -305.86225 -173.16393 76.553456 -278592.52 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 0.49140017 1.608523 61.039182 800 1.8720778 9.9228143 -5549.477 143908.11 1.3942094 5778.3995 5468.1037 5401.9278 -329.02622 -175.26715 77.209255 -278606.9 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 1.0300336 -2.1709217 59.976655 900 2.8090222 18.533108 -5419.6373 143908.11 1.3942094 5672.4218 5386.4321 5200.0582 -323.68766 -215.80123 71.38455 -278624.49 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -0.98914145 -2.6298881 67.270282 1000 2.1160813 12.01949 -5275.5348 143908.11 1.3942094 5568.8069 5294.1565 4963.641 -300.06218 -218.78788 94.832954 -278640 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -4.9201664 -5.5901281 71.510819 1100 1.2615706 9.489585 -5142.3196 143908.11 1.3942094 5455.8433 5206.028 4765.0874 -292.3293 -213.34403 99.78801 -278655.62 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -3.9610403 -6.8475307 67.588526 1200 2.5736552 13.388952 -5048.5943 143908.11 1.3942094 5402.8993 5151.8493 4591.0343 -312.86596 -229.91681 91.036324 -278667.09 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -1.6644263 -9.3269396 65.800756 1300 2.0546613 9.5001108 -4887.4409 143908.11 1.3942094 5285.0495 5056.6297 4320.6435 -314.07905 -245.01429 85.169503 -278683.31 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -4.8492161 -10.469291 66.01285 1400 2.7452783 12.170695 -4794.6513 143908.11 1.3942094 5217.0667 5018.5811 4148.3062 -286.03267 -241.24122 85.915044 -278690.85 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -1.3301066 -9.4253243 64.615198 1500 2.1588948 13.929772 -4643.1927 143908.11 1.3942094 5131.1153 4904.9509 3893.5118 -287.86311 -243.19261 78.652009 -278705.45 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -3.4789031 -12.607101 53.862252 1600 2.3658067 12.208663 -4492.5563 143908.11 1.3942094 5002.2479 4812.4817 3662.9393 -213.36731 -251.24972 79.584992 -278729.35 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -3.8840838 -6.3282333 50.708625 1700 1.1112823 7.2156471 -4448.6535 143908.11 1.3942094 4957.6098 4787.1276 3601.223 -206.68875 -244.22335 84.309832 -278737.14 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -5.2250161 -9.3004569 49.919538 1800 1.4210164 9.6581746 -4368.0118 143908.11 1.3942094 4894.8996 4732.5794 3476.5562 -199.10236 -237.40461 94.157822 -278744.33 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -4.7911868 -9.2820132 46.736847 1900 1.1763676 7.7660603 -4289.6856 143908.11 1.3942094 4845.8152 4669.3983 3353.8434 -188.64094 -237.73648 93.163016 -278751.39 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -3.7076791 -9.0169766 45.021482 2000 3.0352677 16.510502 -4183.0305 143908.11 1.3942094 4747.4901 4569.4044 3232.1969 -169.5008 -271.57565 83.391681 -278769.86 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -8.7203566 -7.9584844 45.381782 2100 0.96454375 6.6811802 -4148.0191 143908.11 1.3942094 4710.499 4555.6159 3177.9423 -150.46881 -285.9799 91.690499 -278777.64 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -7.8168235 -4.3763679 39.418461 2200 1.5349472 8.3936851 -4095.4638 143908.11 1.3942094 4664.2884 4537.2468 3084.856 -132.97315 -283.73681 107.03448 -278785.5 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -5.1243021 -7.4904227 38.172519 2300 1.2993023 8.6174101 -4069.8125 143908.11 1.3942094 4620.7728 4523.932 3064.7327 -125.96221 -299.42378 108.4646 -278791.36 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -6.2038816 -5.4676714 37.974343 2400 1.544355 8.8686165 -4004.552 143908.11 1.3942094 4571.5627 4453.5757 2988.5176 -104.68825 -279.24651 110.91316 -278801.28 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -6.5971745 -4.5827124 32.910546 2500 0.52482158 3.6894025 -3984.1373 143908.11 1.3942094 4566.9173 4433.5452 2951.9494 -94.721925 -279.11179 104.41732 -278803.67 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -6.1436558 -4.8395457 30.295006 2600 1.0067245 7.7397557 -3916.7148 143908.11 1.3942094 4522.6602 4374.7725 2852.7117 -79.648422 -267.48508 97.966369 -278809.65 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -4.8034428 -5.0782957 27.297458 2700 1.4089528 5.9691935 -3886.2007 143908.11 1.3942094 4492.4968 4350.2519 2815.8535 -78.125583 -257.0903 89.5277 -278812.59 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -5.6185907 -6.5339414 24.823774 2800 0.54113496 4.174515 -3859.6211 143908.11 1.3942094 4474.3825 4329.9941 2774.4868 -62.022483 -255.75572 87.286304 -278823.33 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -2.9591798 -5.767302 25.159388 2900 0.77468533 5.2524768 -3847.1712 143908.11 1.3942094 4465.5645 4314.2362 2761.7128 -41.875788 -267.13143 86.941576 -278829.41 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -4.5193155 -4.2636004 23.9884 3000 0.99706205 6.481458 -3837.0674 143908.11 1.3942094 4457.9783 4316.7694 2736.4546 -27.8169 -269.13666 87.791608 -278830.77 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -4.6594557 -3.5209806 22.847952 Loop time of 55.4227 on 32 procs for 3000 steps with 10381 atoms 98.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -266403.357285961 -278830.730125259 -278830.771950374 Force two-norm initial, final = 3212.4 6.481458 Force max component initial, final = 97.268004 0.99706205 Final line search alpha, max atom move = 0.0015568509 0.001552277 Iterations, force evaluations = 3000 5186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6609 | 23.076 | 36.302 | 263.6 | 41.64 Bond | 0.0045386 | 0.080273 | 0.13249 | 16.4 | 0.14 Kspace | 15.72 | 29.039 | 48.664 | 236.7 | 52.40 Neigh | 0.55939 | 0.56028 | 0.56162 | 0.1 | 1.01 Comm | 1.5063 | 2.0559 | 2.2688 | 17.2 | 3.71 Output | 0.015475 | 0.015501 | 0.016053 | 0.1 | 0.03 Modify | 0.008531 | 0.010765 | 0.014994 | 1.5 | 0.02 Other | | 0.5853 | | | 1.06 Nlocal: 324.406 ave 456 max 128 min Histogram: 8 1 3 0 0 0 0 3 2 15 Nghost: 6033.09 ave 8222 max 2914 min Histogram: 4 0 4 4 0 4 4 0 1 11 Neighs: 156633 ave 256010 max 18403 min Histogram: 8 0 3 1 1 3 0 0 1 15 Total # of neighbors = 5012260 Ave neighs/atom = 482.83017 Ave special neighs/atom = 1.6595704 Neighbor list builds = 56 Dangerous builds = 0 undump sci unfix 2_2_fixed log 2.3_Velocities.out