#------------------------------------------------------------------------------- # 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 1000 2.2.xyz id mol type q xs ys zs thermo 100 minimize 0.0 1.0 1000 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) = 0.31995351 grid = 45 45 72 stencil order = 5 estimated absolute RMS force accuracy = 0.0031543348 estimated relative force accuracy = 9.4991856e-06 using double precision KISS FFT 3d grid and FFT values/proc = 13050 6075 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 = 11.5 ghost atom cutoff = 11.5 binsize = 5.75, bins = 9 9 17 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) = 12.03 | 13.21 | 14.04 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 3871.2737 14187.464 -24344.469 194899.49 0.62291099 24485.941 20298.029 28249.435 -252.58954 -2709.1946 1032.3385 -124559.19 46.021494 46.021494 92.021494 1.5707963 1.5707963 1.5707963 3.7516656e-12 1.1397105e-11 3.4106051e-13 100 30.567603 145.52482 -2795.1513 194899.49 0.62291099 2916.9867 2988.5169 2479.9504 61.027177 42.91633 9.2230978 -168431.71 46.021494 46.021494 92.021494 1.5707963 1.5707963 1.5707963 2.7862157e-12 -8.0291329e-13 1.1581847e-12 200 19.46888 72.352299 -2111.5646 194899.49 0.62291099 2501.8489 2365.7094 1467.1357 76.55259 7.3403746 52.148422 -169351.05 46.021494 46.021494 92.021494 1.5707963 1.5707963 1.5707963 -2.0685675e-12 5.7465144e-13 -1.5560886e-12 300 8.3066339 52.49459 -1748.8272 194899.49 0.62291099 2263.469 2056.7828 926.22975 24.97345 -8.2482102 102.34882 -169659.94 46.021494 46.021494 92.021494 1.5707963 1.5707963 1.5707963 1.3016255e-12 8.6242125e-13 4.0012438e-13 400 7.4941789 34.696974 -1387.0475 194899.49 0.62291099 1944.6429 1797.8448 418.65465 9.6415098 29.20637 88.257754 -169833.16 46.021494 46.021494 92.021494 1.5707963 1.5707963 1.5707963 2.9665159e-13 6.2794214e-13 1.2070345e-12 500 5.6749407 24.810192 -1226.9371 194899.49 0.62291099 1814.2619 1604.706 261.8436 13.127883 21.992303 100.30194 -169935.15 46.021494 46.021494 92.021494 1.5707963 1.5707963 1.5707963 -7.2564177e-13 -9.3680619e-13 1.8873791e-13 600 3.2029503 14.572588 -1180.3867 194899.49 0.62291099 1775.8768 1559.0241 206.25928 16.263656 19.328585 110.62771 -169964.38 46.021494 46.021494 92.021494 1.5707963 1.5707963 1.5707963 1.3604673e-12 -4.5408122e-13 -9.0238927e-13 700 6.5914341 23.332764 -1154.889 194899.49 0.62291099 1739.0565 1558.331 167.27959 7.4275033 -10.743962 130.13251 -169996.1 46.021494 46.021494 92.021494 1.5707963 1.5707963 1.5707963 3.4816594e-13 -4.7073456e-13 -3.8014036e-13 800 6.0507086 21.154873 -1142.5235 194899.49 0.62291099 1724.9826 1536.3358 166.25223 1.933423 -6.1938518 131.27333 -170044.17 46.021494 46.021494 92.021494 1.5707963 1.5707963 1.5707963 -1.7825741e-12 -3.788081e-12 -1.936673e-12 900 3.0206675 13.153829 -1121.8844 194899.49 0.62291099 1693.2422 1516.1056 156.30542 -0.59056186 -3.7989062 134.30886 -170070.18 46.021494 46.021494 92.021494 1.5707963 1.5707963 1.5707963 8.3177909e-13 2.1214142e-12 8.3488771e-14 1000 2.4561151 10.910523 -1118.0091 194899.49 0.62291099 1702.3376 1486.5041 165.18554 10.706324 -2.196479 141.48263 -170087.51 46.021494 46.021494 92.021494 1.5707963 1.5707963 1.5707963 1.2803092e-12 -1.0014212e-12 -2.319922e-12 Loop time of 14.3002 on 32 procs for 1000 steps with 9101 atoms 98.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -124559.186138581 -170087.377948225 -170087.510094965 Force two-norm initial, final = 14187.464 10.910523 Force max component initial, final = 3871.2737 2.4561151 Final line search alpha, max atom move = 0.0015721261 0.0038613226 Iterations, force evaluations = 1000 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0015746 | 3.6143 | 8.2366 | 191.0 | 25.27 Bond | 0.0028354 | 0.027485 | 0.055014 | 14.1 | 0.19 Kspace | 5.2684 | 9.9208 | 13.6 | 116.5 | 69.38 Neigh | 0.19165 | 0.19332 | 0.19595 | 0.4 | 1.35 Comm | 0.20809 | 0.35296 | 0.46854 | 16.5 | 2.47 Output | 0.0062096 | 0.00622 | 0.0064104 | 0.0 | 0.04 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1851 | | | 1.29 Nlocal: 284.406 ave 603 max 0 min Histogram: 16 0 0 0 0 0 0 0 2 14 Nghost: 3127.28 ave 4831 max 1435 min Histogram: 16 0 0 0 0 0 0 0 0 16 Neighs: 80861.1 ave 185693 max 0 min Histogram: 16 0 0 0 0 0 0 4 5 7 Total # of neighbors = 2587554 Ave neighs/atom = 284.31535 Ave special neighs/atom = 1.8929788 Neighbor list builds = 40 Dangerous builds = 2 undump sci log 2.3_Velocities.out