#------------------------------------------------------------------------------- # 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 = 0.024 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25577968 grid = 30 30 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0035412458 estimated relative force accuracy = 1.0664357e-05 using double precision KISS FFT 3d grid and FFT values/proc = 18722 7200 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) = 14.3 | 16.38 | 17.3 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 0 172.663 3240.3228 17633.501 138878.49 1.4411859 -17611.646 -16638.662 -18650.197 -151.50399 -333.53742 43.434943 -321027.29 36.8271 36.8271 102.4 1.5707963 1.5707963 1.5707963 -2.4832762e-05 -1.3538849e-05 0.00030577274 100 24.470724 84.237368 -6992.6266 138878.49 1.4411859 6986.6853 7251.9192 6739.2753 -298.11737 -108.84879 79.462577 -332673.87 36.8271 36.8271 102.4 1.5707963 1.5707963 1.5707963 1.5695669 10.275796 43.516078 200 14.117974 51.183817 -6670.7551 138878.49 1.4411859 6785.4464 6857.6998 6369.1193 -276.41748 -87.844411 19.511031 -332955.09 36.8271 36.8271 102.4 1.5707963 1.5707963 1.5707963 16.852322 -1.1212536 26.271789 300 6.7354839 28.606242 -6535.4266 138878.49 1.4411859 6693.9377 6776.7766 6135.5654 -226.56164 -49.705352 46.925367 -333065.36 36.8271 36.8271 102.4 1.5707963 1.5707963 1.5707963 20.429811 6.2448541 2.9777222 400 2.5423855 22.030444 -6521.096 138878.49 1.4411859 6668.0066 6743.6992 6151.5821 -177.98134 -31.564554 39.030041 -333111.51 36.8271 36.8271 102.4 1.5707963 1.5707963 1.5707963 13.913812 5.5831679 -0.39523507 500 2.4891226 16.799444 -6459.9462 138878.49 1.4411859 6582.7536 6711.3726 6085.7125 -162.01105 -59.021746 28.435107 -333135.27 36.8271 36.8271 102.4 1.5707963 1.5707963 1.5707963 12.534159 5.685818 -1.2935016 600 1.2169671 8.5089147 -6490.753 138878.49 1.4411859 6630.7829 6716.001 6125.4753 -204.41919 -56.183473 43.19288 -333164.05 36.8271 36.8271 102.4 1.5707963 1.5707963 1.5707963 15.110624 -5.4635023 2.6857552 700 1.849589 10.265389 -6507.1496 138878.49 1.4411859 6651.6719 6722.7129 6147.064 -209.10004 -61.599589 47.812895 -333171.61 36.8271 36.8271 102.4 1.5707963 1.5707963 1.5707963 17.649542 -3.9123406 2.9209009 800 1.3831873 6.0274518 -6516.1058 138878.49 1.4411859 6650.1202 6721.6012 6176.5961 -235.99574 -59.660358 46.782152 -333175.12 36.8271 36.8271 102.4 1.5707963 1.5707963 1.5707963 15.319935 -2.2051399 0.73352584 900 1.4359833 10.463778 -6534.9135 138878.49 1.4411859 6704.0279 6744.1696 6156.5431 -249.60185 -106.42982 30.42239 -333184.35 36.8271 36.8271 102.4 1.5707963 1.5707963 1.5707963 17.468124 0.95862842 5.1767722 1000 0.65088148 5.7017759 -6531.9037 138878.49 1.4411859 6698.6496 6723.3158 6173.7456 -243.82851 -92.337834 35.066181 -333193.54 36.8271 36.8271 102.4 1.5707963 1.5707963 1.5707963 12.931849 -0.53119424 5.1331257 1100 3.6562078 14.222521 -6481.6882 138878.49 1.4411859 6655.4724 6672.7568 6116.8353 -267.39748 -97.452369 52.727207 -333200.66 36.8271 36.8271 102.4 1.5707963 1.5707963 1.5707963 12.669294 1.3948642 6.7182276 1200 0.42952702 2.3701938 -6490.009 138878.49 1.4411859 6665.9377 6680.3306 6123.7588 -276.51843 -97.695796 52.123232 -333204.46 36.8271 36.8271 102.4 1.5707963 1.5707963 1.5707963 12.379668 1.8951122 7.5636738 1300 0.43626681 2.4976043 -6491.7441 138878.49 1.4411859 6666.0062 6682.9687 6126.2573 -275.2454 -97.874726 52.682088 -333204.82 36.8271 36.8271 102.4 1.5707963 1.5707963 1.5707963 11.216302 1.9846357 6.0726693 1400 0.69839908 4.6262082 -6492.4698 138878.49 1.4411859 6678.6861 6678.6198 6120.1035 -276.34454 -93.375475 54.382687 -333207.32 36.8271 36.8271 102.4 1.5707963 1.5707963 1.5707963 6.3466419 -0.50957748 0.66903699 1500 0.27462808 1.9779593 -6502.8503 138878.49 1.4411859 6684.922 6687.7828 6135.8462 -285.26929 -92.736132 61.017042 -333209.28 36.8271 36.8271 102.4 1.5707963 1.5707963 1.5707963 5.8298143 0.83989115 -1.1870262 1600 1.0518841 3.5464185 -6500.4171 138878.49 1.4411859 6695.204 6685.1365 6120.9108 -279.96113 -99.873464 74.457403 -333209.95 36.8271 36.8271 102.4 1.5707963 1.5707963 1.5707963 5.7650211 0.40115184 0.77685676 1700 0.20244205 1.2751891 -6499.5168 138878.49 1.4411859 6691.1467 6683.1422 6124.2616 -285.04108 -96.146656 76.758079 -333210.46 36.8271 36.8271 102.4 1.5707963 1.5707963 1.5707963 5.2732412 1.1113782 0.54092662 1711 0.13778979 0.98027076 -6499.0996 138878.49 1.4411859 6690.9663 6682.5963 6123.7361 -284.99981 -95.619084 76.680232 -333210.47 36.8271 36.8271 102.4 1.5707963 1.5707963 1.5707963 5.1663481 1.0543399 0.48874959 Loop time of 69.5747 on 8 procs for 1711 steps with 10558 atoms 98.7% CPU use with 8 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -321027.291855017 -333210.471177266 -333210.4728029 Force two-norm initial, final = 3240.3228 0.98027076 Force max component initial, final = 172.663 0.13778979 Final line search alpha, max atom move = 0.0015112652 0.00020823691 Iterations, force evaluations = 1711 2979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.499 | 41.276 | 58.773 | 272.5 | 59.33 Bond | 0.0029503 | 0.13691 | 0.2118 | 21.3 | 0.20 Kspace | 8.8215 | 26.418 | 56.347 | 342.3 | 37.97 Neigh | 0.58108 | 0.58197 | 0.58262 | 0.1 | 0.84 Comm | 0.75097 | 0.84562 | 0.91693 | 6.2 | 1.22 Output | 0.0038595 | 0.0038906 | 0.0040905 | 0.1 | 0.01 Modify | 0.0066761 | 0.0073784 | 0.0087124 | 0.8 | 0.01 Other | | 0.3046 | | | 0.44 Nlocal: 1319.75 ave 1626 max 711 min Histogram: 2 0 0 0 0 0 0 0 4 2 Nghost: 11037.9 ave 13515 max 9032 min Histogram: 2 0 0 4 0 0 0 0 0 2 Neighs: 623868 ave 862542 max 169625 min Histogram: 2 0 0 0 0 0 0 2 2 2 Total # of neighbors = 4990941 Ave neighs/atom = 472.71652 Ave special neighs/atom = 1.5849593 Neighbor list builds = 29 Dangerous builds = 0 undump sci unfix 2_2_fixed log 2.3_Velocities.out