#-------------------------------------------------------------------------------
# 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
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/cut, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.82 | 12.86 | 13.02 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 8091.4814 64933.316 168935.08 278556.86 1.3074059 -164892.54 -177169.5 -164743.2 -2401.4404 -6666.4946 5820.2263 375493.09 79.14968 76.7349 45.863983 1.5707963 1.5707963 1.5707963 1.546141e-11 7.730705e-12 1.114131e-11
41 80659.199 133779.67 15335.276 278556.86 1.3074059 -16354.551 -15467.435 -14183.841 1953.3217 -1142.3365 -438.84162 -402471.24 79.14968 76.7349 45.863983 1.5707963 1.5707963 1.5707963 -5.8662408e-11 1.9417712e-10 -1.0572876e-11
Loop time of 1.97363 on 32 procs for 41 steps with 27300 atoms
99.2% CPU use with 32 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
375493.086594366 -396941.119903506 -402471.237759125
Force two-norm initial, final = 64933.316 133779.67
Force max component initial, final = 8091.4814 80659.199
Final line search alpha, max atom move = 6.1626716e-06 0.49707615
Iterations, force evaluations = 41 236
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.3331 | 1.4643 | 1.6222 | 5.9 | 74.19
Bond | 0.0093024 | 0.0099929 | 0.010849 | 0.4 | 0.51
Neigh | 0.23306 | 0.23366 | 0.23426 | 0.1 | 11.84
Comm | 0.089903 | 0.23346 | 0.37708 | 15.3 | 11.83
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.0322 | | | 1.63
Nlocal: 853.125 ave 898 max 816 min
Histogram: 3 2 3 7 6 2 2 2 4 1
Nghost: 7257.56 ave 7324 max 7133 min
Histogram: 1 0 3 1 1 7 4 4 5 6
Neighs: 265268 ave 293215 max 242970 min
Histogram: 3 3 6 3 3 5 4 2 1 2
Total # of neighbors = 8488568
Ave neighs/atom = 310.93656
Ave special neighs/atom = 1.892967
Neighbor list builds = 28
Dangerous builds = 9
undump sci
log 2.3_Velocities.out