#-------------------------------------------------------------------------------
# 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 -0.72150474425702171
Displacing atoms ...
# 1. Variable Indenter Stage, minimization to compress initial cell
#------------------------------------------------------------------
variable lowz equal zlo
print "INITIAL zlow=${lowz}"
INITIAL zlow=0.720978269842978
variable highz equal zhi
print "INITIAL zhigh=${highz}"
INITIAL zhigh=54.649621241643
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 = 9 9 10
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) = 9.509 | 9.856 | 10.14 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 183054.7 130677.34 1.3130646 0 26092.563 4723.3215 0 0 161781.68 13263.314 0 0 205860.88 0
Loop time of 7.51319e-06 on 32 procs for 0 steps with 13126 atoms
93.2% 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 | | 7.513e-06 | | |100.00
Nlocal: 410.188 ave 460 max 346 min
Histogram: 4 2 1 0 4 5 2 9 1 4
Nghost: 4905.44 ave 6161 max 3621 min
Histogram: 9 7 0 0 0 0 0 0 3 13
Neighs: 126382 ave 162824 max 71931 min
Histogram: 6 2 0 0 0 0 7 7 7 3
Total # of neighbors = 4044213
Ave neighs/atom = 308.10704
Ave special neighs/atom = 1.9037026
Neighbor list builds = 0
Dangerous builds = 0
print "BEFORE MINIMIZE WITH VARIABLE INDENTER"
BEFORE MINIMIZE WITH VARIABLE INDENTER
print "zlow=${lowz}"
zlow=0.720978269842978
print "zhigh=${highz}"
zhigh=54.649621241643
# Minimization stage to push all atoms above max or below min inwards
fix upper all indent 10.0 plane z 54.644229408676594 hi units box
fix lower all indent 10.0 plane z 0.72637059132340798 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) = 10.63 | 10.98 | 11.26 Mbytes
Step Fnorm Volume v_sysdensity Zlo Zhi
0 37077.56 130677.34 1.3130646 0.72097827 54.649621
28 4848.5256 134610.98 1.2746938 -0.4536808 55.098319
Loop time of 0.923668 on 32 procs for 28 steps with 13126 atoms
98.8% CPU use with 32 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
205860.876063244 -141588.676731533 -141677.70178061
Force two-norm initial, final = 37077.56 4848.5256
Force max component initial, final = 5502.3255 2341.4826
Final line search alpha, max atom move = 3.1883843e-06 0.0074655463
Iterations, force evaluations = 28 195
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.36566 | 0.59099 | 0.76434 | 17.0 | 63.98
Bond | 0.0032143 | 0.0039161 | 0.0047194 | 0.7 | 0.42
Neigh | 0.096135 | 0.096872 | 0.097687 | 0.1 | 10.49
Comm | 0.049742 | 0.21112 | 0.44714 | 28.6 | 22.86
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0.00028909 | 0.00054849 | 0.00091371 | 0.0 | 0.06
Other | | 0.02022 | | | 2.19
Nlocal: 410.188 ave 475 max 347 min
Histogram: 5 4 3 2 2 0 3 7 3 3
Nghost: 4878.97 ave 6169 max 3613 min
Histogram: 16 0 0 0 0 0 0 0 2 14
Neighs: 126196 ave 165278 max 73351 min
Histogram: 6 2 0 0 1 4 4 3 7 5
Total # of neighbors = 4038287
Ave neighs/atom = 307.65557
Ave special neighs/atom = 1.9037026
Neighbor list builds = 21
Dangerous builds = 6