#-------------------------------------------------------------------------------
# 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
fix 2_2_fixed fixed setforce 0.0 0.0 0.0
minimize 0.0 1.0 1000 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) = 0.25515037
grid = 27 27 72
stencil order = 5
estimated absolute RMS force accuracy = 0.0034946597
estimated relative force accuracy = 1.0524064e-05
using double precision KISS FFT
3d grid and FFT values/proc = 10000 3645
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 = 5 5 18
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) = 13 | 14.23 | 14.95 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 15212.593 37888.599 86404.567 130091.43 1.4011632 -87399.585 -111418.36 -60395.756 4720.8943 5796.7353 3812.839 2635.5412 32.7352 32.7352 121.4 1.5707963 1.5707963 1.5707963 -6.5468903e-05 5.3640609e-05 -0.00087033355
57 1202.1557 2247.7448 6258.5781 130091.43 1.4011632 -6500.9622 -6665.8625 -5608.9097 -417.21348 169.5291 93.94776 -244162.84 32.7352 32.7352 121.4 1.5707963 1.5707963 1.5707963 0.19158404 -0.011850828 -6.5790346
Loop time of 4.10902 on 16 procs for 57 steps with 10468 atoms
98.6% CPU use with 16 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
2635.54116197622 -244127.347390208 -244162.83802659
Force two-norm initial, final = 37888.599 2247.7448
Force max component initial, final = 15212.593 1202.1557
Final line search alpha, max atom move = 2.7444135e-06 0.0032992124
Iterations, force evaluations = 57 241
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.54209 | 2.1339 | 3.0326 | 64.1 | 51.93
Bond | 0.00046631 | 0.0073976 | 0.010565 | 4.6 | 0.18
Kspace | 0.54048 | 1.4379 | 3.0348 | 78.4 | 34.99
Neigh | 0.38283 | 0.38376 | 0.38467 | 0.1 | 9.34
Comm | 0.11207 | 0.12083 | 0.1281 | 1.2 | 2.94
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0.00050568 | 0.00067565 | 0.00088749 | 0.0 | 0.02
Other | | 0.0245 | | | 0.60
Nlocal: 654.25 ave 811 max 320 min
Histogram: 4 0 0 0 0 0 0 1 4 7
Nghost: 8587.62 ave 10563 max 6757 min
Histogram: 4 0 0 1 4 3 0 0 0 4
Neighs: 327895 ave 458251 max 81605 min
Histogram: 4 0 0 0 0 0 1 3 1 7
Total # of neighbors = 5246324
Ave neighs/atom = 501.1773
Ave special neighs/atom = 1.6709973
Neighbor list builds = 29
Dangerous builds = 10
undump sci
unfix 2_2_fixed
log 2.3_Velocities.out