#------------------------------------------------------------------------------- # 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 = 0.0151 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25537807 grid = 30 30 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0034433421 estimated relative force accuracy = 1.0369522e-05 using double precision KISS FFT 3d grid and FFT values/proc = 11132 3600 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 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) = 13.08 | 14.3 | 15.04 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 86.314748 3129.1433 16949.236 141184.09 1.4079299 -16640.115 -16344.415 -17863.177 158.83301 32.070002 -293.55833 -286872.89 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 -2.3328415e-05 -1.7555593e-06 0.00079723053 100 30.146672 100.89572 -7433.9356 141184.09 1.4079299 7397.1205 7543.2627 7361.4237 -153.25623 84.376827 -96.193122 -298063.42 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 8.906124 -17.480477 31.604102 200 14.675306 56.421124 -7209.0186 141184.09 1.4079299 7191.1139 7248.5159 7187.426 -139.6276 116.38344 -39.028248 -298443.56 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 7.0009083 -18.790724 46.145107 300 7.658979 38.55699 -7049.1933 141184.09 1.4079299 7045.0278 7046.2061 7056.346 -52.482176 97.976934 -57.701399 -298576.35 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 7.8540692 -1.2415016 38.272142 400 6.8858465 30.126719 -6922.2776 141184.09 1.4079299 6904.9213 6901.5674 6960.344 23.266928 197.9266 -42.120054 -298672.55 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 11.161738 -3.4138989 44.140638 500 6.2747574 23.306925 -6846.2506 141184.09 1.4079299 6819.1204 6807.4072 6912.2241 36.112433 154.80619 3.7445126 -298725.08 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 10.794242 -0.15043192 43.512409 600 1.3943847 12.390776 -6853.2505 141184.09 1.4079299 6794.0109 6824.2302 6941.5105 63.904813 189.45859 9.1658041 -298750.54 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 7.1360067 -2.738557 39.405992 700 2.4232454 14.250077 -6810.4738 141184.09 1.4079299 6722.9024 6784.9037 6923.6154 55.343335 180.15334 31.087562 -298766.94 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 6.9974612 4.1036085 34.614146 800 1.2548402 6.6012336 -6806.009 141184.09 1.4079299 6709.7236 6781.4984 6926.805 51.757095 186.49062 36.374898 -298774.98 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 4.4233675 1.0573339 30.532766 900 0.94507649 7.0624552 -6781.4232 141184.09 1.4079299 6687.4162 6759.3358 6897.5176 44.196686 199.46437 32.981312 -298777.5 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 5.6385824 -0.59039832 26.76873 1000 1.7678176 8.0066876 -6713.1444 141184.09 1.4079299 6634.5658 6704.41 6800.4574 21.944749 199.14904 22.352199 -298787.95 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 6.1458644 -3.3625425 17.280341 1100 1.3174561 5.5038999 -6685.4735 141184.09 1.4079299 6624.3924 6681.7649 6750.2633 30.910653 210.98039 6.6350867 -298792.44 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 4.8612269 -4.2085694 19.237255 1200 0.35372275 2.6637391 -6665.3863 141184.09 1.4079299 6607.7086 6670.0991 6718.3511 35.463693 222.84035 8.5466504 -298793.62 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 5.99791 -3.5639954 16.773311 1300 0.67739294 4.5175076 -6631.2835 141184.09 1.4079299 6586.7933 6651.0542 6656.003 37.970679 223.2985 11.033391 -298794.51 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 4.5349916 -3.9845287 14.088162 1400 1.4353608 7.5858861 -6507.0453 141184.09 1.4079299 6501.1078 6569.0012 6451.027 41.544743 219.55133 16.320972 -298801.8 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 2.528089 -2.356507 4.3410952 1500 0.5095517 3.9864728 -6494.0238 141184.09 1.4079299 6496.877 6557.863 6427.3315 40.28232 225.1333 10.284083 -298804.84 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 2.1918632 -1.3309094 4.9606834 1600 0.91855557 3.9048427 -6479.5077 141184.09 1.4079299 6487.1729 6554.9844 6396.3659 51.760909 229.13639 9.683069 -298806.75 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 1.9672554 -0.75544167 7.9098449 1700 1.7782593 5.8482239 -6444.64 141184.09 1.4079299 6472.3151 6542.994 6318.6109 72.464878 228.10392 -3.436417 -298808.35 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 0.80410039 -6.1775764 10.268439 1800 2.7103146 13.130142 -6421.6219 141184.09 1.4079299 6439.9017 6535.9536 6289.0106 20.408108 191.95253 14.258502 -298814.45 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 3.8433002 6.6164659 5.3847638 1900 1.4592389 9.5196181 -6355.8727 141184.09 1.4079299 6380.0013 6493.752 6193.8647 48.176285 190.39833 21.868083 -298820.54 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 3.9909274 -2.0880592 11.418968 2000 1.5759823 7.7270497 -6313.7837 141184.09 1.4079299 6325.0569 6475.2448 6141.0493 46.139618 196.03142 17.726872 -298830.63 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 1.2695185 -0.32854973 13.709408 2100 0.93597221 5.6938928 -6281.6487 141184.09 1.4079299 6303.8999 6452.3682 6088.6782 44.908614 183.93664 31.564632 -298833.32 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 3.0918546 -0.36421307 14.053938 2200 0.47571222 3.1194 -6253.3663 141184.09 1.4079299 6276.049 6441.8942 6042.1557 41.61472 175.02455 27.890004 -298835.38 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 3.5110785 -0.10791894 13.93308 2300 0.38563307 2.2331567 -6232.8023 141184.09 1.4079299 6259.3626 6426.3453 6012.699 44.218145 172.21467 23.540469 -298835.97 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 3.5310244 0.014191843 13.028208 2400 0.58636202 3.4678952 -6175.5328 141184.09 1.4079299 6219.9211 6386.9738 5919.7035 36.855938 162.28006 29.73498 -298838.11 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 3.6624367 0.38046095 10.235749 2500 1.6287022 8.7683075 -6152.1981 141184.09 1.4079299 6208.1388 6368.1491 5880.3063 38.241042 162.93014 41.944105 -298840.14 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 3.7518535 1.0361346 8.7066197 2600 1.25168 4.7624715 -6107.4111 141184.09 1.4079299 6175.4199 6342.2041 5804.6093 36.175705 155.40214 39.272651 -298843.56 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 2.7413233 1.2092159 10.822578 2700 6.1659815 26.985523 -5978.0448 141184.09 1.4079299 6094.8794 6272.147 5567.108 16.591725 160.90203 26.789887 -298852.32 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 -1.9248568 2.0070687 15.381343 2800 2.0913129 7.9609897 -5965.5681 141184.09 1.4079299 6098.1682 6240.9959 5557.5402 -5.3929224 156.53118 31.821235 -298869.6 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 -0.14557387 0.95664596 15.559838 2900 2.4359813 11.213806 -5960.4361 141184.09 1.4079299 6089.0678 6244.6047 5547.636 -17.799267 153.96607 27.880761 -298875.35 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 0.56143967 2.580324 14.117797 3000 0.72581496 4.8564151 -5943.5035 141184.09 1.4079299 6083.4528 6234.203 5512.8548 -23.931633 181.8396 28.165732 -298879.59 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 2.0632898 -0.41670524 14.224024 Loop time of 76.131 on 16 procs for 3000 steps with 10808 atoms 98.7% CPU use with 16 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -286872.886379906 -298879.561398983 -298879.586839052 Force two-norm initial, final = 3129.1433 4.8564151 Force max component initial, final = 86.314748 0.72581496 Final line search alpha, max atom move = 0.0016432208 0.0011926742 Iterations, force evaluations = 3000 5185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.054 | 42.871 | 62.947 | 282.1 | 56.31 Bond | 0.0044516 | 0.14288 | 0.22706 | 21.5 | 0.19 Kspace | 10.412 | 30.617 | 62.614 | 335.7 | 40.22 Neigh | 0.54787 | 0.54901 | 0.55052 | 0.1 | 0.72 Comm | 1.32 | 1.5173 | 1.6364 | 9.6 | 1.99 Output | 0.0085565 | 0.0085883 | 0.0089899 | 0.1 | 0.01 Modify | 0.0090354 | 0.011437 | 0.015529 | 2.0 | 0.02 Other | | 0.4142 | | | 0.54 Nlocal: 675.5 ave 871 max 354 min Histogram: 4 0 0 0 0 0 2 2 5 3 Nghost: 8258.25 ave 10315 max 6587 min Histogram: 4 0 2 2 1 3 0 0 0 4 Neighs: 323396 ave 464744 max 79809 min Histogram: 4 0 0 0 0 0 0 7 1 4 Total # of neighbors = 5174329 Ave neighs/atom = 478.74991 Ave special neighs/atom = 1.6184308 Neighbor list builds = 45 Dangerous builds = 0 undump sci unfix 2_2_fixed log 2.3_Velocities.out