Homec4science
Diffusion lammps (master) Browse

lammps/examples/USER/meso/mdpd/log.16Aug17.mdpd.g++.1
f945d4567d4fmaster

Last Change
Raw File

log.16Aug17.mdpd.g++.1
View Options

LAMMPS (11 Aug 2017)
########################################################################
#### 3D droplet oscilation using many-body DPD simulation ###
#### ###
#### Created : Zhen Li (zhen_li@brown.edu) ###
#### Division of Applied Mathematics, Brown University. ###
#### ###
#### mDPD parameters follow the choice of the publication: ###
#### Z. Li et al. "Three dimensional flow structures in a moving ###
#### droplet on substrate: a dissipative particle dynamics study" ###
#### Physics of Fluids, 2013, 25: 072103. DOI: 10.1063/1.4812366 ###
########################################################################
units lj
dimension 3
boundary p p p
neighbor 0.3 bin
neigh_modify every 1 delay 0 check yes
atom_style mdpd
region mdpd block -25 25 -10 10 -10 10 units box
create_box 1 mdpd
Created orthogonal box = (-25 -10 -10) to (25 10 10)
1 by 1 by 1 MPI processor grid
lattice fcc 6
Lattice spacing in x,y,z = 0.87358 0.87358 0.87358
region film block -20 20 -7.5 7.5 -2.0 2.0 units box
create_atoms 1 region film
Created 14333 atoms
pair_style hybrid/overlay mdpd/rhosum mdpd 1.0 1.0 9872598
pair_coeff 1 1 mdpd/rhosum 0.75
pair_coeff 1 1 mdpd -40 25 18.0 1.0 0.75
mass 1 1.0
compute mythermo all temp
thermo 100
thermo_modify temp mythermo
thermo_modify flush yes
velocity all create 1.0 38497 loop local dist gaussian
fix mvv all mvv/dpd
dump mydump all atom 100 atom.lammpstrj
#dump jpg all image 200 image.*.jpg type type zoom 5 adiam 0.5 # view 90 90 box no 0 size 600 200
#dump_modify jpg pad 4
#dump avi all movie 200 movie.avi type type zoom 5 adiam 0.5 # view 90 90 box no 0 size 600 200
#dump_modify avi pad 4
timestep 0.01
run 4000
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 1.3
ghost atom cutoff = 1.3
binsize = 0.65, bins = 77 31 31
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair mdpd/rhosum, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair mdpd, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 9.931 | 9.931 | 9.931 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1 -13.346542 0 -11.846647 -6.8495478
100 1.0321029 -7.2846779 0 -5.7366316 -0.77640205
200 1.042287 -6.9534532 0 -5.3901317 -0.27750815
300 1.0583027 -6.8483105 0 -5.2609672 -0.30347708
400 1.0493719 -6.8648608 0 -5.2909127 -0.15312495
500 1.0723786 -6.8341085 0 -5.2256528 0.017227511
600 1.0545695 -6.8152957 0 -5.2335517 -0.024362439
700 1.0507193 -6.8076033 0 -5.2316344 -0.07101536
800 1.0531856 -6.9378568 0 -5.3581886 -0.053943939
900 1.0442995 -6.8501126 0 -5.2837726 -0.13347942
1000 1.0335049 -6.8883554 0 -5.3382062 -0.18420426
1100 1.0287276 -6.8298226 0 -5.2868389 -0.12081558
1200 1.0322527 -6.9462828 0 -5.3980117 -0.18047625
1300 1.0599443 -6.9449975 0 -5.355192 -0.011763589
1400 1.0560932 -6.845479 0 -5.2614498 0.032130055
1500 1.0432786 -6.9035877 0 -5.338779 -0.10268662
1600 1.064183 -6.9116836 0 -5.3155205 -0.060722129
1700 1.0586249 -6.8768278 0 -5.2890013 0.037005566
1800 1.0576064 -7.0060193 0 -5.4197204 -0.036211254
1900 1.0595141 -6.838741 0 -5.2495807 -0.12395681
2000 1.0650509 -6.897976 0 -5.3005111 0.003594807
2100 1.0768273 -6.8874245 0 -5.2722962 0.033283489
2200 1.0511606 -6.9823162 0 -5.4056854 0.015008427
2300 1.0461138 -6.8820601 0 -5.3129988 0.064646933
2400 1.0485369 -6.9437148 0 -5.3710191 -0.16534939
2500 1.0507221 -6.9394786 0 -5.3635054 -0.098289859
2600 1.0518352 -6.8947578 0 -5.3171152 -0.011666785
2700 1.0402369 -6.9273377 0 -5.3670913 0.035267073
2800 1.0426109 -6.912024 0 -5.3482168 0.049597305
2900 1.0358928 -6.9574778 0 -5.4037471 -0.063216561
3000 1.0351023 -6.9844192 0 -5.4318742 -0.10323465
3100 1.0255005 -6.9382486 0 -5.4001052 -0.073954735
3200 1.0150616 -6.9843183 0 -5.4618321 -0.095136405
3300 1.0118112 -6.9522082 0 -5.4345973 -0.12686179
3400 1.0071522 -6.970158 0 -5.4595351 -0.012487475
3500 1.0041758 -6.9773019 0 -5.4711433 -0.098027653
3600 1.0189298 -6.9393039 0 -5.4110158 0.061631719
3700 1.012442 -6.9341423 0 -5.4155852 0.10442772
3800 1.0021246 -6.9594374 0 -5.4563553 -0.081535223
3900 1.0165002 -6.9045321 0 -5.3798882 -0.0088283303
4000 1.0077099 -6.9145511 0 -5.4030918 0.048349691
Loop time of 135.409 on 1 procs for 4000 steps with 14333 atoms
Performance: 25522.736 tau/day, 29.540 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 93.074 | 93.074 | 93.074 | 0.0 | 68.74
Neigh | 40.192 | 40.192 | 40.192 | 0.0 | 29.68
Comm | 0.19625 | 0.19625 | 0.19625 | 0.0 | 0.14
Output | 0.41756 | 0.41756 | 0.41756 | 0.0 | 0.31
Modify | 1.0706 | 1.0706 | 1.0706 | 0.0 | 0.79
Other | | 0.4581 | | | 0.34
Nlocal: 14333 ave 14333 max 14333 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 11 ave 11 max 11 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 401803 ave 401803 max 401803 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 803606 ave 803606 max 803606 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 803606
Ave neighs/atom = 56.0668
Neighbor list builds = 1050
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:02:15
c4science · Help