#-------------------------------------------------------------------------------
# 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 = 0.0151 (../kspace.cpp:325)
using 12-bit tables for long-range coulomb (../kspace.cpp:340)
G vector (1/distance) = 0.25537807
grid = 30 30 64
stencil order = 5
estimated absolute RMS force accuracy = 0.0034433421
estimated relative force accuracy = 1.0369522e-05
using double precision KISS FFT
3d grid and FFT values/proc = 7260 1800
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) = 12.71 | 13.41 | 14.05 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 86.314748 3129.1433 16949.236 141184.09 1.4079299 -16640.115 -16344.415 -17863.177 158.83301 32.070002 -293.55833 -286872.89 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 -2.3328416e-05 -1.7555582e-06 0.00079723053
100 30.14586 100.8977 -7433.9541 141184.09 1.4079299 7397.1402 7543.2811 7361.4408 -153.25636 84.37736 -96.191162 -298063.42 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 8.9061564 -17.480394 31.603851
200 11.241133 49.791892 -7221.386 141184.09 1.4079299 7216.4736 7249.1131 7198.5713 -133.54741 115.60654 -35.077623 -298445 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 6.8144682 -18.604316 46.023797
300 5.1117738 40.786288 -6989.0949 141184.09 1.4079299 6984.0233 6970.1817 7013.0798 -25.303882 105.54756 -71.926168 -298587.96 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 8.5400418 0.25609264 46.360958
400 4.8007429 25.224979 -6913.7553 141184.09 1.4079299 6899.1286 6894.0843 6948.0531 49.110079 201.01376 -22.134736 -298687.77 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 4.2833063 -0.94576777 39.216473
500 2.7166707 19.584483 -6828.0091 141184.09 1.4079299 6798.7946 6776.2933 6908.9394 33.107474 169.00355 12.19481 -298739.74 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 9.9835596 -2.5635106 38.226283
600 1.5306757 12.251012 -6818.6135 141184.09 1.4079299 6757.897 6793.5602 6904.3833 44.736874 195.74415 19.29594 -298758.2 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 8.353417 -1.0848829 36.05994
700 2.4920311 14.285052 -6798.1306 141184.09 1.4079299 6724.836 6765.3587 6904.197 49.459587 161.45237 32.410122 -298774.6 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 1.9681686 2.11