154 lines
6.1 KiB
Groff
154 lines
6.1 KiB
Groff
LAMMPS (24 Mar 2022)
|
|
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
|
using 1 OpenMP thread(s) per MPI task
|
|
# DPD Fluid
|
|
|
|
variable T equal 1.0
|
|
variable rc equal 1.0
|
|
variable rcD equal 1.2
|
|
|
|
units lj
|
|
boundary p p p
|
|
atom_style atomic
|
|
dimension 3
|
|
newton on
|
|
comm_modify vel yes
|
|
|
|
### create box and configuration
|
|
variable L equal 5.0
|
|
lattice fcc 3.0
|
|
Lattice spacing in x,y,z = 1.1006424 1.1006424 1.1006424
|
|
region simBox block 0 ${L} 0 ${L} 0 ${L}
|
|
region simBox block 0 5 0 ${L} 0 ${L}
|
|
region simBox block 0 5 0 5 0 ${L}
|
|
region simBox block 0 5 0 5 0 5
|
|
create_box 2 simBox
|
|
Created orthogonal box = (0 0 0) to (5.5032121 5.5032121 5.5032121)
|
|
1 by 1 by 1 MPI processor grid
|
|
create_atoms 1 random 100 12456 simBox
|
|
Created 100 atoms
|
|
using lattice units in orthogonal box = (0 0 0) to (5.5032121 5.5032121 5.5032121)
|
|
create_atoms CPU = 0.000 seconds
|
|
create_atoms 2 random 100 13245 simBox
|
|
Created 100 atoms
|
|
using lattice units in orthogonal box = (0 0 0) to (5.5032121 5.5032121 5.5032121)
|
|
create_atoms CPU = 0.000 seconds
|
|
mass 1 1.0
|
|
mass 2 2.0
|
|
###
|
|
|
|
pair_style dpd/ext ${T} ${rc} 3854262
|
|
pair_style dpd/ext 1 ${rc} 3854262
|
|
pair_style dpd/ext 1 1 3854262
|
|
|
|
pair_coeff 1 1 25.0 4.5 4.53 0.5 0.53 1.2 #${rcD}
|
|
pair_coeff 1 2 25.1 4.51 4.54 0.51 0.54 1.21 #${rcD}
|
|
pair_coeff 2 2 25.2 4.52 4.55 0.52 0.55 1.22 #${rcD}
|
|
|
|
timestep 0.01
|
|
run_style verlet
|
|
|
|
velocity all create ${T} 68768932
|
|
velocity all create 1 68768932
|
|
|
|
thermo_style custom step time temp press
|
|
thermo 100
|
|
|
|
fix 1 all nve
|
|
|
|
run 5000
|
|
generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
|
|
Neighbor list info ...
|
|
update every 1 steps, delay 10 steps, check yes
|
|
max neighbors/atom: 2000, page size: 100000
|
|
master list distance cutoff = 1.52
|
|
ghost atom cutoff = 1.52
|
|
binsize = 0.76, bins = 8 8 8
|
|
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
|
(1) pair dpd/ext, perpetual
|
|
attributes: half, newton on
|
|
pair build: half/bin/atomonly/newton
|
|
stencil: half/bin/3d
|
|
bin: standard
|
|
Per MPI rank memory allocation (min/avg/max) = 3.083 | 3.083 | 3.083 Mbytes
|
|
Step Time Temp Press
|
|
0 0 1 10.864186
|
|
100 1 1.1314376 7.1955963
|
|
200 2 1.0058948 8.4574538
|
|
300 3 0.93292241 7.7033353
|
|
400 4 0.93599378 7.9649888
|
|
500 5 1.0390423 7.9498546
|
|
600 6 1.0750333 7.3594973
|
|
700 7 1.119325 7.1843859
|
|
800 8 0.96727219 6.8327896
|
|
900 9 0.98826001 8.1974994
|
|
1000 10 1.105819 7.8830702
|
|
1100 11 0.99559202 7.8295372
|
|
1200 12 0.9210428 8.2045593
|
|
1300 13 0.96628584 8.6531905
|
|
1400 14 1.1808689 7.7659964
|
|
1500 15 0.96208743 7.9977415
|
|
1600 16 1.0080123 7.6254557
|
|
1700 17 0.96910957 8.3643075
|
|
1800 18 1.0562621 7.5966268
|
|
1900 19 0.93109173 7.7944606
|
|
2000 20 1.1126085 9.3753501
|
|
2100 21 1.1328553 7.6293793
|
|
2200 22 0.8964042 7.5985061
|
|
2300 23 1.0043044 8.0016943
|
|
2400 24 1.0319521 8.1249684
|
|
2500 25 0.95913468 7.2383318
|
|
2600 26 0.99480311 7.6491295
|
|
2700 27 0.9735191 7.5004628
|
|
2800 28 0.96145308 8.222045
|
|
2900 29 1.0131071 6.6390842
|
|
3000 30 0.99463836 7.0147693
|
|
3100 31 0.96803993 8.2738796
|
|
3200 32 0.94066026 9.476403
|
|
3300 33 0.97401823 6.409563
|
|
3400 34 1.0548493 7.7301555
|
|
3500 35 0.98567796 8.2949868
|
|
3600 36 0.86621746 7.4759028
|
|
3700 37 0.94934175 8.1189998
|
|
3800 38 0.9626774 7.7986715
|
|
3900 39 0.95728518 6.8669836
|
|
4000 40 1.0866412 7.41281
|
|
4100 41 0.98873564 6.4612262
|
|
4200 42 0.9109925 7.1806331
|
|
4300 43 1.0344723 8.4617679
|
|
4400 44 0.98920584 7.3622901
|
|
4500 45 0.99386139 6.8002442
|
|
4600 46 1.0947487 6.8868352
|
|
4700 47 0.98789482 7.8428621
|
|
4800 48 1.0035907 8.3878628
|
|
4900 49 1.0336467 8.1592349
|
|
5000 50 1.0870964 8.217988
|
|
Loop time of 0.907286 on 1 procs for 5000 steps with 200 atoms
|
|
|
|
Performance: 4761453.941 tau/day, 5510.942 timesteps/s
|
|
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.79672 | 0.79672 | 0.79672 | 0.0 | 87.81
|
|
Neigh | 0.066416 | 0.066416 | 0.066416 | 0.0 | 7.32
|
|
Comm | 0.029801 | 0.029801 | 0.029801 | 0.0 | 3.28
|
|
Output | 0.0010415 | 0.0010415 | 0.0010415 | 0.0 | 0.11
|
|
Modify | 0.0078915 | 0.0078915 | 0.0078915 | 0.0 | 0.87
|
|
Other | | 0.005414 | | | 0.60
|
|
|
|
Nlocal: 200 ave 200 max 200 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 563 ave 563 max 563 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 1624 ave 1624 max 1624 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 1624
|
|
Ave neighs/atom = 8.12
|
|
Neighbor list builds = 500
|
|
Dangerous builds = 500
|
|
|
|
Total wall time: 0:00:00
|