#-------------------------------------------------------------------------------
# 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
minimize 0.0 1.0 1000 10000
PPPM initialization ...
WARNING: System is not charge neutral, net charge = 0.0616 (../kspace.cpp:325)
using 12-bit tables for long-range coulomb (../kspace.cpp:340)
G vector (1/distance) = 0.32489129
grid = 72 72 48
stencil order = 5
estimated absolute RMS force accuracy = 0.0034280733
estimated relative force accuracy = 1.0323541e-05
using double precision KISS FFT
3d grid and FFT values/proc = 19375 10368
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 = 14 14 8
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) = 14.62 | 14.78 | 15.24 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 15281.216 135111.56 491986.5 278556.86 1.3074059 -487089.96 -486599.7 -502269.83 18674.03 668.2156 -8496.7913 807899.81 79.14968 76.7349 45.863983 1.5707963 1.5707963 1.5707963 2.3646862e-11 2.5920599e-11 5.6388672e-11
4 383670.4 513730.39 47957.969 278556.86 1.3074059 170943.25 -146381.64 -168435.52 32440.955 -77783.271 -123045.27 541645.95 79.14968 76.7349 45.863983 1.5707963 1.5707963 1.5707963 4.3428372e-11 5.3091753e-11 -4.1609383e-11
Loop time of 1.85804 on 32 procs for 4 steps with 27300 atoms
99.0% CPU use with 32 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
807899.811705537 287161.335888033 541645.948922214
Force two-norm initial, final = 135111.56 513730.39
Force max component initial, final = 15281.216 383670.4
Final line search alpha, max atom move = 1.3404933e-05 5.143076
Iterations, force evaluations = 4 113
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.65234 | 0.77043 | 0.86865 | 5.1 | 41.46
Bond | 0.0048222 | 0.0051349 | 0.0056019 | 0.3 | 0.28
Kspace | 0.62401 | 0.72089 | 0.83969 | 5.2 | 38.80
Neigh | 0.24351 | 0.24417 | 0.24469 | 0.1 | 13.14
Comm | 0.097152 | 0.099504 | 0.10149 | 0.4 | 5.36
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.01792 | | | 0.96
Nlocal: 853.125 ave 903 max 781 min
Histogram: 1 2 0 3 6 3 6 5 3 3
Nghost: 7264.09 ave 7419 max 7159 min
Histogram: 3 5 5 6 2 4 2 2 2 1
Neighs: 266348 ave 302565 max 226123 min
Histogram: 1 1 1 7 3 5 8 5 0 1
Total # of neighbors = 8523137
Ave neighs/atom = 312.20282
Ave special neighs/atom = 1.892967
Neighbor list builds = 29
Dangerous builds = 11
undump sci
log 2.3_Velocities.out