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lammps/examples/USER/openmp/log.dpd-omp2
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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/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 7.04864 on 8 procs / 2 threads for 1000 steps with 16000 atoms
Pair time (%) = 4.77934 (67.8052)
Neigh time (%) = 0.158472 (2.24827)
Comm time (%) = 1.80885 (25.6624)
Outpt time (%) = 0.000592411 (0.00840461)
Other time (%) = 0.301383 (4.27577)
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
variable prefactor equal 60.0
reset_timestep 0
#----------------------------------------------------------------------------#
#set DPD pair coefficients
pair_style dpd/omp 1.0 3.0 34387
pair_coeff 1 1 78.0 4.5 1.0
pair_coeff 1 2 50.0 4.5 1.0
pair_coeff 2 2 78.0 4.5 1.0
fix 3 all nve
thermo_style custom step temp etotal evdwl
thermo 100
run 2000
Memory usage per processor = 10.412 Mbytes
Step Temp TotEng E_vdwl
0 0.9949487 21.212189 19.71986
100 1.2836264 11.766682 9.8413629
200 1.0668713 11.137403 9.5371959
300 1.021086 11.034134 9.5026005
400 1.0108415 10.985254 9.4690867
500 1.0105613 11.0038 9.4880531
600 1.0111341 11.008829 9.4922223
700 1.006067 10.992221 9.4832151
800 1.0063931 11.002978 9.4934824
900 1.0254866 11.056203 9.5180696
1000 1.0089684 10.994389 9.4810313
1100 1.0040986 10.993324 9.4872704
1200 1.017073 11.005574 9.4800601
1300 1.0139723 11.008686 9.4878229
1400 1.006076 11.007757 9.4987376
1500 1.0167027 11.028313 9.5033541
1600 1.0020689 10.98175 9.478741
1700 1.0042823 10.991113 9.4847835
1800 1.0056643 10.994356 9.4859536
1900 0.99808728 10.984567 9.48753
2000 1.0061351 10.991883 9.4827751
Loop time of 19.9483 on 8 procs / 2 threads for 2000 steps with 16000 atoms
Pair time (%) = 10.7205 (53.7413)
Neigh time (%) = 3.76597 (18.8787)
Comm time (%) = 4.99496 (25.0396)
Outpt time (%) = 0.00136116 (0.00682346)
Other time (%) = 0.465523 (2.33365)
Nlocal: 2000 ave 2019 max 1986 min
Histogram: 1 1 1 1 1 1 1 0 0 1
Nghost: 9885.25 ave 9902 max 9865 min
Histogram: 1 0 1 1 1 1 0 1 0 2
Neighs: 537841 ave 549642 max 528380 min
Histogram: 2 1 0 1 0 0 3 0 0 1
Total # of neighbors = 4302729
Ave neighs/atom = 268.921
Neighbor list builds = 110
Dangerous builds = 0
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