#------------------------------------------------------------------------------- # 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 = 0.0406 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25956456 grid = 30 40 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0028924598 estimated relative force accuracy = 8.7105569e-06 using double precision KISS FFT 3d grid and FFT values/proc = 21978 9600 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 = 5 7 13 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) = 17.72 | 18.39 | 19.87 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 88.839974 3233.1467 353890.36 143799.62 1.371895 -336283.66 -356525.47 -368861.97 -6909.482 2438.2743 1767.4412 -160736.69 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 0.032793961 0.089658291 0.33315657 100 24.019587 108.66023 329692 143799.62 1.371895 -312587.24 -331978.87 -344509.88 -7034.8811 2298.1887 1615.0172 -172358.95 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 0.73910701 4.509251 -1.5395024 200 16.136099 62.147116 329669.45 143799.62 1.371895 -312713.84 -332039.01 -344255.5 -7125.6251 2302.9115 1632.8723 -172810.93 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 0.30401637 -2.5822018 -25.13065 300 9.6297777 41.029727 329802.21 143799.62 1.371895 -312862.7 -332226.47 -344317.46 -7094.6814 2366.0666 1644.906 -172961 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 -9.5287008 -12.611032 -1.3762679 400 4.0731083 29.13285 329804.58 143799.62 1.371895 -312922.67 -332265.06 -344226.02 -7114.6519 2397.8471 1645.4274 -173054.13 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 4.1609443 -2.4059704 -0.7312074 500 3.0216805 18.428658 329806.94 143799.62 1.371895 -312952.16 -332316.13 -344152.52 -7138.5604 2452.2256 1676.037 -173115.51 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 -3.5964837 -0.19321062 -4.1851474 600 3.4761959 20.047706 329870.75 143799.62 1.371895 -313037.9 -332364.46 -344209.9 -7136.7229 2492.3968 1667.2559 -173142.78 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 -0.64149 4.4970317 -1.0709678 700 3.3921594 17.434518 329905.15 143799.62 1.371895 -313081.86 -332409.93 -344223.66 -7129.5812 2489.319 1674.5048 -173174.98 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 -2.3587321 3.4331537 8.3537724 800 2.2769158 10.556999 329926.8 143799.62 1.371895 -313082.75 -332441.19 -344256.45 -7140.0971 2482.8738 1663.2797 -173189.03 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 5.6317871 6.9271896 5.5872957 900 1.7539826 8.1187875 329932.08 143799.62 1.371895 -313100.56 -332442.91 -344252.77 -7138.7314 2482.3561 1641.1402 -173202.16 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 3.7852217 7.9334215 1.0470402 1000 2.8666762 18.694777 329962.45 143799.62 1.371895 -313175.62 -332469.85 -344241.89 -7138.8472 2501.3846 1644.3236 -173218.3 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 4.312085 8.147384 2.0623639 1100 1.2698311 8.2779075 329985.99 143799.62 1.371895 -313205.19 -332497.62 -344255.15 -7124.9963 2486.856 1646.2528 -173232.81 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 1.4466102 7.5417434 2.341306 1200 2.0570007 10.833059 329989.27 143799.62 1.371895 -313207.95 -332505.04 -344254.83 -7129.9623 2479.3961 1640.0603 -173241.64 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 2.45132 6.7403027 3.2996266 1300 0.38198324 3.2296129 329990.19 143799.62 1.371895 -313202.45 -332516.6 -344251.51 -7130.0556 2486.9553 1631.9908 -173245.39 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 2.4637587 7.1797182 1.6756472 1400 0.71680915 5.2255117 329990.32 143799.62 1.371895 -313218.35 -332505.49 -344247.13 -7136.859 2496.8349 1608.9756 -173251.43 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 1.3929486 7.2466674 1.0479378 1500 0.19672505 1.7204558 329991.1 143799.62 1.371895 -313218.56 -332510.1 -344244.65 -7134.6202 2497.2492 1611.2203 -173251.83 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 1.9561369 5.8255947 0.12389281 1600 0.22509022 1.1809216 329989.89 143799.62 1.371895 -313212.96 -332512.17 -344244.55 -7133.454 2493.3271 1613.5261 -173252.02 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 2.0576936 5.5114709 0.28453145 1700 2.1498746 8.576475 329967.09 143799.62 1.371895 -313182.99 -332492.83 -344225.44 -7139.4258 2492.5861 1632.8945 -173254.67 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 0.27038628 3.5167014 -1.8431819 1800 1.1939062 6.9324901 329971.93 143799.62 1.371895 -313189.02 -332504.16 -344222.6 -7137.8151 2482.9342 1617.4567 -173258.77 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 1.0115635 1.6085482 -1.8815635 1900 0.92663875 6.9524989 329966.48 143799.62 1.371895 -313178.7 -332490.36 -344230.36 -7147.6445 2464.6079 1615.4865 -173263.63 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 3.5096014 2.5929481 -2.211808 2000 0.64470284 4.9347781 329980.53 143799.62 1.371895 -313190.64 -332502 -344248.95 -7149.6187 2472.8447 1612.494 -173265.95 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 2.0893603 1.2886825 -1.4469261 2100 0.53195044 4.6948844 330002.91 143799.62 1.371895 -313208.45 -332541.34 -344258.96 -7153.7094 2475.3032 1602.376 -173266.87 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 2.4512961 0.48347376 -1.1181643 2200 1.6023817 8.1581344 330040.71 143799.62 1.371895 -313249.13 -332592.64 -344280.36 -7177.311 2497.3734 1580.7574 -173271.91 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 2.5195645 -0.4558185 -0.092825178 2300 0.29153149 2.3944673 330043.82 143799.62 1.371895 -313247.82 -332593.97 -344289.68 -7173.8652 2484.4004 1585.1565 -173274.67 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 2.9187079 0.49286639 1.209555 2400 1.1782818 8.0645064 330056.83 143799.62 1.371895 -313282.7 -332586.82 -344300.97 -7167.2558 2487.1514 1593.3373 -173276.53 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 2.8751215 0.50725111 0.35008927 2500 0.70094063 4.3411884 330062.86 143799.62 1.371895 -313322.99 -332572.25 -344293.35 -7172.0713 2500.5993 1604.1429 -173283.72 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 3.0680689 0.39771243 -0.48483738 2600 0.51798466 2.5860645 330067.26 143799.62 1.371895 -313323.6 -332580.35 -344297.82 -7175.1544 2503.2133 1606.6357 -173284.92 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 3.1493773 0.23114577 -0.5875986 2662 0.10386716 0.98104332 330065.24 143799.62 1.371895 -313320.22 -332578.36 -344297.12 -7177.1465 2502.1714 1607.3073 -173285.1 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 2.9843724 0.1449443 -0.51986839 Loop time of 156.898 on 8 procs for 2662 steps with 13901 atoms 98.5% CPU use with 8 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -160736.686234757 -173285.10272085 -173285.104388291 Force two-norm initial, final = 3233.1467 0.98104332 Force max component initial, final = 88.839974 0.10386716 Final line search alpha, max atom move = 0.0013908775 0.0001444665 Iterations, force evaluations = 2662 4435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.536 | 93.054 | 136.41 | 218.5 | 59.31 Bond | 0.29291 | 0.35165 | 0.45739 | 8.7 | 0.22 Kspace | 16.53 | 60.022 | 79.561 | 272.9 | 38.26 Neigh | 1.5241 | 1.5256 | 1.5268 | 0.1 | 0.97 Comm | 1.3231 | 1.3843 | 1.4737 | 4.0 | 0.88 Output | 0.0060345 | 0.0060843 | 0.0064019 | 0.2 | 0.00 Modify | 0.011707 | 0.016967 | 0.030457 | 5.7 | 0.01 Other | | 0.5378 | | | 0.34 Nlocal: 1737.62 ave 2092 max 1587 min Histogram: 4 1 1 0 0 0 0 0 0 2 Nghost: 13887.2 ave 14249 max 13356 min Histogram: 2 0 0 0 2 0 0 0 1 3 Neighs: 972851 ave 1.34087e+06 max 814674 min Histogram: 4 2 0 0 0 0 0 0 0 2 Total # of neighbors = 7782806 Ave neighs/atom = 559.87382 Ave special neighs/atom = 1.8838932 Neighbor list builds = 49 Dangerous builds = 0 undump sci unfix 2_2_fixed log 2.3_Velocities.out