dfb10b9311
the growth of potential the potential prefactor is now handled by fix adapt. adjust example inputs and reference log files to this change.
135 lines
4.2 KiB
Plaintext
135 lines
4.2 KiB
Plaintext
LAMMPS (24 Jun 2010-ICMS)
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units lj
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neighbor 2.5 bin
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neigh_modify every 1 delay 0 check yes page 2000000
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atom_style atomic
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pair_style soft/omp 1.12246
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special_bonds lj/coul 1.0 1.0 1.0
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read_data data.dpd
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orthogonal box = (-7.5 -7.5 -11.8519) to (7.5 7.5 11.8519)
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2 by 2 by 2 processor grid
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using 2 OpenMP thread(s) per MPI task
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16000 atoms
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variable prefactor equal 1.0+elapsed*(60.0-1.0)/1000
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pair_coeff * * 0.0 1.12246
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# start with all velocities = 0
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velocity all zero linear
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timestep 0.02
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communicate single vel yes
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# integration ensemble
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fix 1 all nve
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# thermostat
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fix 2 all temp/rescale 1 0.0 1.0 0.01 1.0
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# grow soft interaction potential
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fix 3 all adapt 1 pair soft/omp a * * prefactor
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# output thermodynamic data
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thermo_style custom step temp etotal evdwl v_prefactor
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thermo 100
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run 1000
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Memory usage per processor = 10.1075 Mbytes
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Step Temp TotEng E_vdwl prefacto
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0 0 3.4747959 3.4747959 1
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100 0.1 14.434393 14.284402 6.9
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200 0.20099004 25.850678 25.549212 12.8
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300 0.29414627 37.568915 37.127723 18.7
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400 0.39347054 49.378554 48.788386 24.6
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500 0.49818609 61.226725 60.479493 30.5
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600 0.5963335 73.058675 72.16423 36.4
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700 0.69634323 84.878259 83.833809 42.3
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800 0.79797187 96.74097 95.544087 48.2
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900 0.9034181 108.59862 107.24358 54.1
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1000 0.9949487 120.50899 119.01666 60
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Loop time of 7.04864 on 8 procs / 2 threads for 1000 steps with 16000 atoms
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Pair time (%) = 4.77934 (67.8052)
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Neigh time (%) = 0.158472 (2.24827)
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Comm time (%) = 1.80885 (25.6624)
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Outpt time (%) = 0.000592411 (0.00840461)
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Other time (%) = 0.301383 (4.27577)
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Nlocal: 2000 ave 2017 max 1979 min
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Histogram: 1 0 0 2 1 1 0 1 0 2
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Nghost: 10449.4 ave 10493 max 10412 min
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Histogram: 1 0 1 2 1 1 0 1 0 1
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Neighs: 603404 ave 614286 max 589434 min
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Histogram: 1 0 1 0 2 0 1 0 1 2
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Total # of neighbors = 4827232
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Ave neighs/atom = 301.702
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Neighbor list builds = 6
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Dangerous builds = 0
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unfix 1
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unfix 2
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unfix 3
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variable prefactor equal 60.0
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reset_timestep 0
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#----------------------------------------------------------------------------#
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#set DPD pair coefficients
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pair_style dpd/omp 1.0 3.0 34387
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pair_coeff 1 1 78.0 4.5 1.0
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pair_coeff 1 2 50.0 4.5 1.0
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pair_coeff 2 2 78.0 4.5 1.0
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fix 3 all nve
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thermo_style custom step temp etotal evdwl
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thermo 100
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run 2000
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Memory usage per processor = 10.412 Mbytes
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Step Temp TotEng E_vdwl
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0 0.9949487 21.212189 19.71986
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100 1.2836264 11.766682 9.8413629
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200 1.0668713 11.137403 9.5371959
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300 1.021086 11.034134 9.5026005
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400 1.0108415 10.985254 9.4690867
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500 1.0105613 11.0038 9.4880531
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600 1.0111341 11.008829 9.4922223
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700 1.006067 10.992221 9.4832151
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800 1.0063931 11.002978 9.4934824
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900 1.0254866 11.056203 9.5180696
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1000 1.0089684 10.994389 9.4810313
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1100 1.0040986 10.993324 9.4872704
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1200 1.017073 11.005574 9.4800601
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1300 1.0139723 11.008686 9.4878229
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1400 1.006076 11.007757 9.4987376
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1500 1.0167027 11.028313 9.5033541
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1600 1.0020689 10.98175 9.478741
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1700 1.0042823 10.991113 9.4847835
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1800 1.0056643 10.994356 9.4859536
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1900 0.99808728 10.984567 9.48753
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2000 1.0061351 10.991883 9.4827751
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Loop time of 19.9483 on 8 procs / 2 threads for 2000 steps with 16000 atoms
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Pair time (%) = 10.7205 (53.7413)
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Neigh time (%) = 3.76597 (18.8787)
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Comm time (%) = 4.99496 (25.0396)
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Outpt time (%) = 0.00136116 (0.00682346)
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Other time (%) = 0.465523 (2.33365)
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Nlocal: 2000 ave 2019 max 1986 min
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Histogram: 1 1 1 1 1 1 1 0 0 1
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Nghost: 9885.25 ave 9902 max 9865 min
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Histogram: 1 0 1 1 1 1 0 1 0 2
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Neighs: 537841 ave 549642 max 528380 min
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Histogram: 2 1 0 1 0 0 3 0 0 1
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Total # of neighbors = 4302729
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Ave neighs/atom = 268.921
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Neighbor list builds = 110
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Dangerous builds = 0
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