#------------------------------------------------------------------------------- # Stage 2.3: 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 change_box all triclinic Changing box ... triclinic box = (0 0 0) to (9.975 7.186 23.982633) with tilt (0 -3.704136 0) kspace_style pppm 0.00001 fix 2_3_1 all box/relax x 0.987 y 0.987 z 0.987 yz 0.000 xz 0.000 xy 0.000 couple none vmax 0.01 dilate all dump sci all custom 1000 2.3.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 = 0.0008 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.34435248 grid = 12 12 27 stencil order = 5 estimated absolute RMS force accuracy = 0.0015842633 estimated relative force accuracy = 4.7709617e-06 using double precision KISS FFT 3d grid and FFT values/proc = 8379 2016 generated 0 of 10 mixed pair_coeff terms from sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 12.67 | 12.67 | 12.67 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 0.11044269 0.95657463 -23954.896 1719.0835 1.7654279 21459.919 37694.814 12709.955 1.5878746 256.57392 1.9700467 -6480.5094 9.975 7.186 24.267 1.5707963 1.7240362 1.5707963 3.0433295e-13 1.627587e-13 1.5411283e-14 100 2.5607562 17.147607 -623.75599 1601.5017 1.8950451 -197.97749 -59.73714 2128.9826 128.40076 136.62765 20.219891 -6523.1852 9.7133126 6.6297022 25.156276 1.5706953 1.7219509 1.5708105 4.7961635e-14 -1.050271e-13 -2.5313085e-14 200 0.58621056 4.5948218 -325.25449 1602.8332 1.8934709 253.89162 -58.571078 780.44294 204.4483 195.28852 64.910956 -6527.0959 9.7943884 6.5558294 25.263823 1.5706815 1.7254674 1.5707471 -1.9959034e-13 -4.3964832e-13 -1.234568e-13 300 1.1756154 7.8346482 -272.14124 1604.0027 1.8920904 124.78609 -183.26447 874.9021 374.09631 27.116116 127.78213 -6527.647 9.8051133 6.5158694 25.407318 1.5705761 1.7249201 1.5706586 -1.2501111e-13 -5.0670579e-13 1.9650948e-13 400 1.2007088 7.0906954 131.30446 1595.9828 1.9015982 -822.70523 31.39038 397.40147 -307.89366 77.37261 20.027239 -6529.6266 9.70198 6.4884395 25.610619 1.5710487 1.7127824 1.5707104 -6.7168493e-14 -2.4158453e-13 -4.9671378e-13 500 0.36669257 2.6308114 -66.992672 1597.9515 1.8992554 287.92049 -69.461256 -17.481215 17.389276 180.90625 -33.063908 -6530.2379 9.7336656 6.4754924 25.609667 1.5707849 1.7127351 1.570791 1.4060975e-13 4.4408921e-15 -2.4058533e-13 600 0.14612719 1.304899 15.515163 1598.3094 1.8988302 4.9665099 14.628892 -66.14089 57.078739 84.062915 57.829896 -6530.3556 9.7271683 6.4765766 25.624832 1.5707766 1.7118068 1.5707353 1.9464985e-13 -5.1514348e-14 3.5417502e-13 700 0.10287251 0.79234218 42.258741 1598.1805 1.8989833 -88.76495 -65.838217 27.826945 -2.9937983 112.53328 -17.628433 -6530.378 9.7253852 6.4774588 25.621957 1.5708029 1.7112512 1.5708057 -1.5056706e-13 -2.2715163e-13 1.6900023e-13 718 0.046422468 0.42352455 12.21653 1598.2163 1.8989408 -14.939425 -14.542894 -7.1672712 2.5920577 56.759318 -8.7867685 -6530.38 9.7258311 6.477753 25.620203 1.5708008 1.711254 1.5707964 2.2752633e-14 3.3040237e-13 -1.3479669e-13 WARNING: Bond/angle/dihedral extent > half of periodic box length (../domain.cpp:935) Loop time of 2.91412 on 2 procs for 718 steps with 192 atoms 99.5% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -6480.5094144827 -6530.38215555743 -6530.3817799212 Force two-norm initial, final = 1133.2359 0.8957668 Force max component initial, final = 945.07406 0.52020805 Final line search alpha, max atom move = 2.0194674e-05 1.0505432e-05 Iterations, force evaluations = 718 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1735 | 1.1917 | 1.2099 | 1.7 | 40.89 Bond | 0.0084123 | 0.0084737 | 0.0085352 | 0.1 | 0.29 Kspace | 0.75424 | 0.77246 | 0.79068 | 2.1 | 26.51 Neigh | 0.002447 | 0.002452 | 0.0024569 | 0.0 | 0.08 Comm | 0.094929 | 0.09516 | 0.095391 | 0.1 | 3.27 Output | 0.00060727 | 0.00063112 | 0.00065496 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.8433 | | | 28.94 Nlocal: 96 ave 98 max 94 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 4191 ave 4193 max 4189 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 36581 ave 37354 max 35808 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 73162 Ave neighs/atom = 381.05208 Ave special neighs/atom = 2.3333333 Neighbor list builds = 2 Dangerous builds = 0 undump sci unfix 2_3_1 Total wall time: 0:00:03