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lammps/examples/USER/openmp/log.dpd-tstat
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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 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
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 a * * prefactor
# output thermodynamic data
thermo_style custom step temp etotal evdwl v_prefactor
thermo 100
run 1000
Memory usage per processor = 10.1067 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 49.378555 48.788386 24.6
500 0.49817655 61.226728 60.479509 30.5
600 0.59636531 73.058183 72.163691 36.4
700 0.69528684 84.874103 83.831238 42.3
800 0.8 96.757939 95.558014 48.2
900 0.89864796 108.62712 107.27923 54.1
1000 1.0052633 120.56812 119.06032 60
Loop time of 7.47185 on 8 procs for 1000 steps with 16000 atoms
Pair time (%) = 6.04027 (80.8403)
Neigh time (%) = 0.114697 (1.53506)
Comm time (%) = 1.13079 (15.134)
Outpt time (%) = 0.000477612 (0.00639215)
Other time (%) = 0.185621 (2.48427)
Nlocal: 2000 ave 2026 max 1974 min
Histogram: 1 1 0 0 2 0 2 1 0 1
Nghost: 10461.9 ave 10491 max 10414 min
Histogram: 1 0 0 1 1 0 1 1 1 2
Neighs: 603328 ave 616706 max 588087 min
Histogram: 1 0 1 1 1 0 1 2 0 1
Total # of neighbors = 4826627
Ave neighs/atom = 301.664
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 1.12246 dpd/tstat 1.0 1.5 3.0 34387
pair_coeff * * soft 1.12246
pair_coeff 2 2 dpd/tstat 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 = 18.38 Mbytes
Step Temp TotEng E_vdwl prefacto
0 1.0052633 3.7351415 2.2273408 60
100 0.58129224 3.8148713 2.9429874 60
200 0.61872776 3.8853513 2.9573177 60
300 0.6576211 3.9555117 2.9691418 60
400 0.69793919 4.0285812 2.9817378 60
500 0.73868958 4.1065361 2.998571 60
600 0.78013678 4.185719 3.0155869 60
700 0.8312912 4.267004 3.0201451 60
800 0.87617838 4.3475691 3.0333837 60
900 0.92101367 4.4330237 3.0515896 60
1000 0.97603238 4.5206536 3.0566965 60
1100 1.0246061 4.6114393 3.0746262 60
1200 1.0849997 4.7099305 3.0825327 60
1300 1.1452773 4.8143571 3.0965485 60
1400 1.1970696 4.9142919 3.1187998 60
1500 1.2629948 5.0146537 3.1202798 60
1600 1.3266251 5.1211458 3.1313325 60
1700 1.3927579 5.2351889 3.1461827 60
1800 1.4600919 5.3476292 3.1576283 60
1900 1.5356511 5.4683039 3.1649712 60
2000 1.6059336 5.5924774 3.1837276 60
Loop time of 23.227 on 8 procs for 2000 steps with 16000 atoms
Pair time (%) = 16.0653 (69.1666)
Neigh time (%) = 3.81237 (16.4135)
Comm time (%) = 3.05774 (13.1646)
Outpt time (%) = 0.00117755 (0.00506974)
Other time (%) = 0.290401 (1.25027)
Nlocal: 2000 ave 2030 max 1980 min
Histogram: 3 0 0 1 0 2 1 0 0 1
Nghost: 10440.4 ave 10474 max 10399 min
Histogram: 2 0 1 0 0 0 1 1 2 1
Neighs: 596544 ave 612246 max 584927 min
Histogram: 2 0 1 1 1 1 0 1 0 1
Total # of neighbors = 4772349
Ave neighs/atom = 298.272
Neighbor list builds = 147
Dangerous builds = 0
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