LAMMPS (24 Jun 2010-ICMS)
units lj
neighbor 2.5 bin
neigh_modify every 1 delay 0 check yes page 2000000
atom_style atomic
pair_style soft/omp 1.12246
special_bonds lj/coul 1.0 1.0 1.0
read_data data.dpd
orthogonal box = (-7.5 -7.5 -11.8519) to (7.5 7.5 11.8519)
2 by 2 by 2 processor grid
using 2 OpenMP thread(s) per MPI task
16000 atoms
variable prefactor equal 1.0+elapsed*(60.0-1.0)/1000
pair_coeff * * 0.0 1.12246
# start with all velocities = 0
velocity all zero linear
timestep 0.02
communicate single vel yes
# integration ensemble
fix 1 all nve
# thermostat
fix 2 all temp/rescale 1 0.0 1.0 0.01 1.0
# grow soft interaction potential
fix 3 all adapt 1 pair soft/omp a * * prefactor
# output thermodynamic data
thermo_style custom step temp etotal evdwl v_prefactor
thermo 100
run 1000
Memory usage per processor = 10.1075 Mbytes
Step Temp TotEng E_vdwl prefacto
0 0 3.4747959 3.4747959 1
100 0.1 14.434393 14.284402 6.9
200 0.20099004 25.850678 25.549212 12.8
300 0.29414627 37.568915 37.127723 18.7
400 0.39347054 49.378554 48.788386 24.6
500 0.49818609 61.226725 60.479493 30.5
600 0.5963335 73.058675 72.16423 36.4
700 0.69634323 84.878259 83.833809 42.3
800 0.79797187 96.74097 95.544087 48.2
900 0.9034181 108.59862 107.24358 54.1
1000 0.9949487 120.50899 119.01666 60
Loop time of 7.69309 on 8 procs / 2 threads for 1000 steps with 16000 atoms
Pair time (%) = 4.91616 (63.9036)
Neigh time (%) = 0.157728 (2.05026)
Comm time (%) = 2.10979 (27.4245)
Outpt time (%) = 0.00059104 (0.00768274)
Other time (%) = 0.508817 (6.61396)
Nlocal: 2000 ave 2017 max 1979 min
Histogram: 1 0 0 2 1 1 0 1 0 2
Nghost: 10449.4 ave 10493 max 10412 min
Histogram: 1 0 1 2 1 1 0 1 0 1
Neighs: 603404 ave 614286 max 589434 min
Histogram: 1 0 1 0 2 0 1 0 1 2
Total # of neighbors = 4827232
Ave neighs/atom = 301.702
Neighbor list builds = 6
Dangerous builds = 0
unfix 1
unfix 2
unfix 3
reset_timestep 0
#----------------------------------------------------------------------------#
#set DPD pair coefficients
pair_style hybrid/overlay soft/omp 1.12246 dpd/tstat/omp 1.0 1.5 3.0 34387
pair_coeff * * soft/omp 1.12246
pair_coeff 2 2 dpd/tstat/omp 0.1 1.0
variable prefactor equal 60.0
fix 3 all nve
thermo_style custom step temp etotal evdwl v_prefactor
thermo 100
run 2000
Memory usage per processor = 18.381 Mbytes
Step Temp TotEng E_vdwl prefacto
0 0.9949487 3.7188539 2.2265241 60
100 0.57063788 3.7972373 2.941334 60
200 0.61085207 3.8657786 2.9495578 60
300 0.64707825 3.9359677 2.965411 60
400 0.68533436 4.0065328 2.9785955 60
500 0.72713573 4.0821365 2.9915011 60
600 0.76780532 4.1578754 3.0062394 60
700 0.81740139 4.2401939 3.0141685 60
800 0.8628185 4.3225254 3.0283786 60
900 0.91461198 4.4096438 3.0378116 60
1000 0.96424309 4.4977659 3.0514917 60
1100 1.0119227 4.5878523 3.0700631 60
1200 1.0668718 4.6783976 3.07819 60
1300 1.122153 4.7776234 3.0944991 60
1400 1.1835753 4.879064 3.103812 60
1500 1.2512421 4.9873266 3.1105807 60
1600 1.3085584 5.0963933 3.1336784 60
1700 1.3756219 5.2127251 3.1494213 60
1800 1.4543451 5.3308015 3.1494202 60
1900 1.5224488 5.4468721 3.1633417 60
2000 1.5905625 5.5684147 3.1827201 60
Loop time of 26.5066 on 8 procs / 2 threads for 2000 steps with 16000 atoms
Pair time (%) = 14.9873 (56.5418)
Neigh time (%) = 5.71619 (21.5652)
Comm time (%) = 5.36125 (20.2261)
Outpt time (%) = 0.00160411 (0.00605173)
Other time (%) = 0.440264 (1.66096)
Nlocal: 2000 ave 2041 max 1963 min
Histogram: 1 2 0 0 2 0 1 0 0 2
Nghost: 10464.2 ave 10516 max 10391 min
Histogram: 1 0 0 1 1 0 1 3 0 1
Neighs: 596648 ave 615736 max 572988 min
Histogram: 1 0 0 1 0 3 1 1 0 1
Total # of neighbors = 4773180
Ave neighs/atom = 298.324
Neighbor list builds = 143
Dangerous builds = 0