#-------------------------------------------------------------------------------
# Stage 1.2: 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 (src/output.cpp:903)
dump sci all custom 1000 1.2.xyz id mol type q xs ys zs
thermo 100
minimize 0.0 1.0 1000 10000
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 = 3 3 3
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/class2, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 22.15 | 22.16 | 22.17 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 3247.952 12745.868 711620.03 4618.7784 1.4000149 -798754.76 -816783.34 -519321.98 -16239.608 38245.659 130437.53 17946.548 16.653635 16.653635 16.653635 1.5707963 1.5707963 1.5707963 -1.8189894e-11 5.0022209e-12 -1.2505552e-11
100 23.197626 79.056159 23988.716 4618.7784 1.4000149 -27022.428 -33631.611 -11312.111 -3622.4055 4483.4878 -1073.4569 1402.2142 16.653635 16.653635 16.653635 1.5707963 1.5707963 1.5707963 -1.2789769e-13 1.7763568e-14 0
200 5.4320027 40.076991 16000.716 4618.7784 1.4000149 -18294.679 -19853.794 -9853.6756 -864.74629 3012.6148 -512.77421 1228.9216 16.653635 16.653635 16.653635 1.5707963 1.5707963 1.5707963 -4.0856207e-14 6.3948846e-14 5.5511151e-14
300 2.4775201 21.566397 16109.76 4618.7784 1.4000149 -18325.075 -18574.441 -11429.765 822.69135 2368.2337 666.01393 1162.1466 16.653635 16.653635 16.653635 1.5707963 1.5707963 1.5707963 -4.8294702e-14 -4.2854609e-14 -1.7408297e-13
400 3.2032951 25.255155 12315.803 4618.7784 1.4000149 -13236.94 -16393.473 -7316.9958 -527.40356 3713.9997 1718.9275 1139.2081 16.653635 16.653635 16.653635 1.5707963 1.5707963 1.5707963 -9.7144515e-14 3.7081449e-14 -3.2862602e-14
500 3.0742158 20.998617 11800.921 4618.7784 1.4000149 -12980.895 -15416.485 -7005.3812 -1394.9936 3932.8103 2100.2303 1095.9433 16.653635 16.653635 16.653635 1.5707963 1.5707963 1.5707963 1.2767565e-14 -5.5067062e-14 -8.7041485e-14
600 2.6832889 19.100799 10432.966 4618.7784 1.4000149 -12711.57 -11009.741 -7577.587 -531.33819 4258.4918 1705.3723 1065.39 16.653635 16.653635 16.653635 1.5707963 1.5707963 1.5707963 1.318945e-13 -7.1054274e-14 1.1168844e-13
700 0.90811493 7.7199905 10281.941 4618.7784 1.4000149 -12071.235 -11753.844 -7020.7424 -459.45831 4852.6819 1988.2724 1058.567 16.653635 16.653635 16.653635 1.5707963 1.5707963 1.5707963 -9.4813046e-14 2.1294078e-13 1.2867485e-13
800 0.47128731 3.8515289 10011.604 4618.7784 1.4000149 -11784.597 -12180.75 -6069.4644 -415.71284 4574.4633 1793.7085 1054.7854 16.653635 16.653635 16.653635 1.5707963 1.5707963 1.5707963 -1.3766766e-14 7.8381746e-14 4.7517545e-14
900 0.54861584 2.7866755 9929.4431 4618.7784 1.4000149 -11510.073 -12209.973 -6068.283 -338.39731 4686.4999 1830.6827 1054.2095 16.653635 16.653635 16.653635 1.5707963 1.5707963 1.5707963 -3.8857806e-15 -4.7073456e-14 1.0758061e-13
1000 0.18057517 1.6275732 9820.6204 4618.7784 1.4000149 -11297.896 -12179.009 -5984.9561 -405.18624 4722.2299 1837.3293 1053.8958 16.653635 16.653635 16.653635 1.5707963 1.5707963 1.5707963 9.1482377e-14 -2.9753977e-14 2.7117197e-14
Loop time of 1.9054 on 3 procs for 1000 steps with 465 atoms
99.8% CPU use with 3 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
17946.5479823205 1053.89904555742 1053.89582709551
Force two-norm initial, final = 12745.868 1.6275732
Force max component initial, final = 3247.952 0.18057517
Final line search alpha, max atom move = 0.0011901514 0.0002149118
Iterations, force evaluations = 1000 1435
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.0502 | 1.1238 | 1.197 | 5.7 | 58.98
Bond | 0.51688 | 0.52782 | 0.54791 | 2.0 | 27.70
Neigh | 0.045286 | 0.04536 | 0.045496 | 0.0 | 2.38
Comm | 0.092985 | 0.18645 | 0.27132 | 16.9 | 9.79
Output | 0.0014901 | 0.0015119 | 0.0015545 | 0.1 | 0.08
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.02047 | | | 1.07
Nlocal: 155 ave 164 max 142 min
Histogram: 1 0 0 0 0 0 0 1 0 1
Nghost: 4366.67 ave 4453 max 4303 min
Histogram: 1 0 1 0 0 0 0 0 0 1
Neighs: 49150.3 ave 52338 max 45579 min
Histogram: 1 0 0 0 0 1 0 0 0 1
Total # of neighbors = 147451
Ave neighs/atom = 317.09892
Ave special neighs/atom = 5.7419355
Neighbor list builds = 22
Dangerous builds = 0
undump sci
log 1.3_Velocities.out