#------------------------------------------------------------------------------- # 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) change_box all triclinic Changing box ... triclinic box = (0 0 0) to (5.64056 5.64056 5.64056) with tilt (0 0 0) kspace_style pppm 0.00001 fix 2_2_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 2.2.xyz id mol type q xs ys zs thermo 100 minimize 0.0 1.0 1000 10000 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.35314933 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00083318231 estimated relative force accuracy = 2.5091038e-06 using double precision KISS FFT 3d grid and FFT values/proc = 1815 128 generated 0 of 1 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 = 1 1 1 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/tri stencil: half/bin/3d/tri bin: standard Per MPI rank memory allocation (min/avg/max) = 8.821 | 8.821 | 8.821 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 3.5527137e-15 8.543968e-15 28497.917 179.45959 2.1630931 -28497.917 -28497.917 -28497.917 -2.0666351e-12 1.936062e-12 -3.40617e-12 -732.44152 5.64056 5.64056 5.64056 1.5707963 1.5707963 1.5707963 4.9960036e-15 1.6098234e-15 1.7069679e-15 2 1.0658141e-14 1.617545e-14 9.9490312 193.78969 2.0031396 -9.9490312 -9.9490312 -9.9490312 2.8945828e-12 3.090374e-12 1.0265873e-12 -735.1337 5.7868677 5.7868677 5.7868677 1.5707963 1.5707963 1.5707963 2.0539126e-15 2.7755576e-17 -4.3992587e-15 Loop time of 0.00122693 on 4 procs for 2 steps with 8 atoms 99.5% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -732.441523372296 -735.101204880605 -735.133491177568 Force two-norm initial, final = 129.18178 0.042761438 Force max component initial, final = 74.583136 0.024688328 Final line search alpha, max atom move = 0.00040525449 1.0005056e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2072e-05 | 6.7132e-05 | 6.9589e-05 | 0.0 | 5.47 Bond | 3.596e-06 | 3.6325e-06 | 3.658e-06 | 0.0 | 0.30 Kspace | 0.00040715 | 0.0004087 | 0.00041084 | 0.0 | 33.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028524 | 0.00029071 | 0.00029708 | 0.0 | 23.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004568 | | | 37.23 Nlocal: 2 ave 2 max 2 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 1098 ave 1098 max 1098 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 256 ave 256 max 256 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1024 Ave neighs/atom = 128 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 undump sci unfix 2_2_1 log 2.3_Minimization.out