#-------------------------------------------------------------------------------
# Stage 2.2: Compress Layer
#-------------------------------------------------------------------------------
min_style cg
min_modify dmax 0.1 line fast
reset_timestep 0
displace_atoms all move 0.0 0.0 -10.281631167422894
Displacing atoms ...
# 1. Variable Indenter Stage, minimization to compress initial cell
#------------------------------------------------------------------
variable lowz equal zlo
print "INITIAL zlow=${lowz}"
INITIAL zlow=-8.84435536592289
variable highz equal zhi
print "INITIAL zhigh=${highz}"
INITIAL zhigh=54.7083380310771
run 0
WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
generated 0 of 36 mixed pair_coeff terms from geometric 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 12
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
WARNING: Inconsistent image flags (../domain.cpp:814)
Per MPI rank memory allocation (min/avg/max) = 9.81 | 9.991 | 10.41 Mbytes
Step v_time Press Volume v_sysdensity Temp E_bond E_angle E_dihed E_impro E_vdwl E_coul E_tail E_long PotEng KinEng
0 1e-06 162203.38 385990 0.94351377 0 54461.486 9880.5493 0 0 414737.15 -15370.197 0 0 463708.99 0
Loop time of 6.71781e-06 on 32 procs for 0 steps with 27300 atoms
105.1% CPU use with 32 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Bond | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 6.718e-06 | | |100.00
Nlocal: 853.125 ave 922 max 783 min
Histogram: 1 2 3 6 6 3 4 2 3 2
Nghost: 4754.16 ave 4917 max 4548 min
Histogram: 2 2 1 3 6 2 5 6 2 3
Neighs: 186876 ave 222236 max 150453 min
Histogram: 1 2 7 4 4 3 1 3 4 3
Total # of neighbors = 5980022
Ave neighs/atom = 219.04842
Ave special neighs/atom = 1.892967
Neighbor list builds = 0
Dangerous builds = 0
print "BEFORE MINIMIZE WITH VARIABLE INDENTER"
BEFORE MINIMIZE WITH VARIABLE INDENTER
print "zlow=${lowz}"
zlow=-8.84435536592289
print "zhigh=${highz}"
zhigh=54.7083380310771
# Minimization stage to push all atoms above max or below min inwards
fix upper all indent 10.0 plane z 54.701984298093102 hi units box
fix lower all indent 10.0 plane z -8.8380008421010938 lo units box
thermo_style custom step fnorm vol v_sysdensity zlo zhi
WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:888)
thermo 50
minimize 0.0 1.0 5000 10000
generated 0 of 36 mixed pair_coeff terms from geometric mixing rule
WARNING: Inconsistent image flags (../domain.cpp:814)
Per MPI rank memory allocation (min/avg/max) = 10.94 | 11.12 | 11.53 Mbytes
Step Fnorm Volume v_sysdensity Zlo Zhi
0 107405.56 385990 0.94351377 -8.8443554 54.708338
3 584355.75 385870.38 0.94380626 -8.8481587 54.68484
Loop time of 0.539564 on 32 procs for 3 steps with 27300 atoms
99.1% CPU use with 32 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
463708.991643462 150242.189089001 492448.693484608
Force two-norm initial, final = 107405.56 584355.75
Force max component initial, final = 14501.05 320567
Final line search alpha, max atom move = 8.9191763e-05 28.591936
Iterations, force evaluations = 3 79
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.29333 | 0.35032 | 0.41102 | 5.8 | 64.93
Bond | 0.0029902 | 0.0032684 | 0.0036241 | 0.2 | 0.61
Neigh | 0.094776 | 0.094977 | 0.095181 | 0.0 | 17.60
Comm | 0.021565 | 0.080718 | 0.13058 | 11.9 | 14.96
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0.00023195 | 0.00036177 | 0.00061467 | 0.0 | 0.07
Other | | 0.009922 | | | 1.84
Nlocal: 853.125 ave 920 max 781 min
Histogram: 1 1 3 5 7 2 6 3 2 2
Nghost: 4755.81 ave 4913 max 4551 min
Histogram: 3 1 1 3 6 1 5 6 3 3
Neighs: 186873 ave 221027 max 150167 min
Histogram: 1 2 6 4 5 3 1 1 6 3
Total # of neighbors = 5979935
Ave neighs/atom = 219.04524
Ave special neighs/atom = 1.892967
Neighbor list builds = 15
Dangerous builds = 5