#------------------------------------------------------------------------------- # 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) = 0.25549962 grid = 30 30 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0035283362 estimated relative force accuracy = 1.062548e-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) = 13.07 | 14.33 | 14.96 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 2476.0156 5389.1365 18780.617 140505.98 1.42352 -18200.557 -18468.95 -19672.343 -1427.6121 -386.02412 604.53728 -303457.84 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 9.2963751e-06 1.50192e-05 0.00070494763 100 22.73039 96.518938 -7519.0387 140505.98 1.42352 7810.4937 7728.8146 7017.8078 -154.81217 -5.7584146 62.399597 -317578.59 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 -5.3567982 -4.8590627 9.2049011 200 7.3352031 49.146583 -7296.1451 140505.98 1.42352 7509.6636 7479.1277 6899.644 -104.58917 15.067004 -7.5562782 -318001.53 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 -5.5198568 -2.2853329 20.027088 300 4.4446664 33.312343 -7146.5939 140505.98 1.42352 7383.6403 7393.5804 6662.5609 -48.744781 17.072034 32.358745 -318150.29 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 -11.118517 5.3852193 35.390289 400 5.1036038 33.7748 -7141.0464 140505.98 1.42352 7298.8585 7360.6445 6763.6363 3.6988788 -7.3526263 38.680707 -318246.51 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 -3.2998658 0.045986614 23.214741 500 2.3506362 14.813134 -7130.0535 140505.98 1.42352 7299.0839 7333.4231 6757.6535 -14.526288 -15.237248 15.020335 -318291.38 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 -6.4639521 2.7560996 26.419252 600 2.9810981 15.572156 -7102.0856 140505.98 1.42352 7247.2167 7309.901 6749.1389 -28.309121 -21.553671 4.5671658 -318312.25 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 -4.6147067 4.5689733 28.734155 700 1.6044953 10.617945 -7057.3465 140505.98 1.42352 7189.3371 7293.1773 6689.5252 -9.7864129 -45.443863 -3.9429582 -318326.4 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 -0.41109249 2.2839448 26.098013 800 1.0301174 7.6919519 -7058.2264 140505.98 1.42352 7211.7572 7282.5065 6680.4155 -2.612217 -34.56109 -8.1968075 -318335.76 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 -1.5912025 5.0636874 22.487349 900 1.9995388 11.206374 -7035.2858 140505.98 1.42352 7192.5547 7237.5155 6675.787 7.4205838 -41.796306 -42.552129 -318343.67 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 -0.34903583 5.0309575 19.534713 1000 1.3654904 8.4840145 -6998.4241 140505.98 1.42352 7127.2815 7225.2641 6642.7268 9.1819712 -76.64253 -29.882966 -318355.82 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 2.5178459 3.631711 13.526245 1100 6.2952281 22.075974 -6981.5298 140505.98 1.42352 7113.7729 7210.1139 6620.7026 1.5944627 -102.17955 -18.316687 -318363.39 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 1.6330029 4.2967795 11.762302 1200 1.0866001 7.5457893 -6957.9031 140505.98 1.42352 7090.8804 7216.0479 6566.781 -0.31561419 -122.37357 -7.0142704 -318377.92 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 3.7465317 1.8110569 13.164676 1300 0.32433189 2.2344732 -6945.8735 140505.98 1.42352 7094.8295 7192.9467 6549.8444 4.3461334 -124.78314 -12.306935 -318381.58 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 4.0318872 3.0564684 12.750978 1400 0.25277188 1.9734417 -6932.4673 140505.98 1.42352 7091.8378 7179.04 6526.5242 5.9751588 -122.6736 -13.419902 -318381.94 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 3.0799565 2.4864338 11.925942 1500 1.3906659 8.8180665 -6882.651 140505.98 1.42352 7066.3639 7148.7746 6432.8145 14.302019 -127.17828 -28.614881 -318390.64 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 0.51312433 -1.8293365 -1.0345538 1600 0.41337984 2.5604039 -6873.7064 140505.98 1.42352 7052.729 7153.3372 6415.0529 -11.092342 -134.37046 -20.812885 -318394.77 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 2.456372 1.099939 0.66675204 1700 0.41136315 3.3186218 -6871.3643 140505.98 1.42352 7048.9384 7156.5863 6408.5682 -25.331959 -123.94234 -17.898279 -318395.45 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 0.67737808 4.5177718 1.3757286 1800 0.14547641 1.2613256 -6863.2004 140505.98 1.42352 7032.7224 7153.7764 6403.1025 -18.37386 -125.10041 -16.283346 -318395.99 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 0.60137579 2.2458952 1.4863573 1900 0.36781353 2.5346536 -6871.8016 140505.98 1.42352 7036.4871 7164.6522 6414.2654 -11.941636 -131.47839 -11.364257 -318396.59 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 1.3375891 0.73055478 1.2139736 1974 0.1416884 0.94009844 -6868.8737 140505.98 1.42352 7033.7492 7160.7473 6412.1246 -15.742396 -128.77683 -11.519299 -318396.81 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 1.1436572 0.89556702 1.1716354 Loop time of 47.1443 on 16 procs for 1974 steps with 10721 atoms 98.7% CPU use with 16 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -303457.836154726 -318396.814633004 -318396.813239569 Force two-norm initial, final = 5389.1365 0.94009844 Force max component initial, final = 2476.0156 0.1416884 Final line search alpha, max atom move = 0.0015075703 0.00021360522 Iterations, force evaluations = 1974 3255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.838 | 26.985 | 38.738 | 222.0 | 57.24 Bond | 0.0028991 | 0.089446 | 0.13362 | 16.9 | 0.19 Kspace | 6.5223 | 18.345 | 38.603 | 270.7 | 38.91 Neigh | 0.47785 | 0.4787 | 0.47957 | 0.1 | 1.02 Comm | 0.82932 | 0.96728 | 1.0446 | 8.1 | 2.05 Output | 0.0048057 | 0.0048311 | 0.0051095 | 0.1 | 0.01 Modify | 0.0050938 | 0.0069728 | 0.0091797 | 1.6 | 0.01 Other | | 0.2667 | | | 0.57 Nlocal: 670.062 ave 835 max 346 min Histogram: 4 0 0 0 0 0 0 3 5 4 Nghost: 8274.81 ave 10165 max 6663 min Histogram: 4 0 0 4 4 0 0 0 0 4 Neighs: 318522 ave 449594 max 80340 min Histogram: 4 0 0 0 0 0 0 2 6 4 Total # of neighbors = 5096359 Ave neighs/atom = 475.36228 Ave special neighs/atom = 1.6069397 Neighbor list builds = 40 Dangerous builds = 0 undump sci unfix 2_2_fixed log 2.3_Velocities.out