dfb10b9311
the growth of potential the potential prefactor is now handled by fix adapt. adjust example inputs and reference log files to this change.
133 lines
4.4 KiB
Plaintext
133 lines
4.4 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 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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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 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 = 10.1067 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 49.378555 48.788386 24.6
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500 0.49817655 61.226728 60.479509 30.5
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600 0.59636531 73.058183 72.163691 36.4
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700 0.69528684 84.874103 83.831238 42.3
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800 0.8 96.757939 95.558014 48.2
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900 0.89864796 108.62712 107.27923 54.1
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1000 1.0052633 120.56812 119.06032 60
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Loop time of 7.47185 on 8 procs for 1000 steps with 16000 atoms
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Pair time (%) = 6.04027 (80.8403)
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Neigh time (%) = 0.114697 (1.53506)
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Comm time (%) = 1.13079 (15.134)
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Outpt time (%) = 0.000477612 (0.00639215)
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Other time (%) = 0.185621 (2.48427)
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Nlocal: 2000 ave 2026 max 1974 min
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Histogram: 1 1 0 0 2 0 2 1 0 1
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Nghost: 10461.9 ave 10491 max 10414 min
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Histogram: 1 0 0 1 1 0 1 1 1 2
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Neighs: 603328 ave 616706 max 588087 min
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Histogram: 1 0 1 1 1 0 1 2 0 1
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Total # of neighbors = 4826627
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Ave neighs/atom = 301.664
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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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reset_timestep 0
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#----------------------------------------------------------------------------#
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#set DPD pair coefficients
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pair_style hybrid/overlay soft 1.12246 dpd/tstat 1.0 1.5 3.0 34387
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pair_coeff * * soft 1.12246
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pair_coeff 2 2 dpd/tstat 0.1 1.0
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variable prefactor equal 60.0
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fix 3 all nve
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thermo_style custom step temp etotal evdwl v_prefactor
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thermo 100
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run 2000
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Memory usage per processor = 18.38 Mbytes
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Step Temp TotEng E_vdwl prefacto
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0 1.0052633 3.7351415 2.2273408 60
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100 0.58129224 3.8148713 2.9429874 60
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200 0.61872776 3.8853513 2.9573177 60
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300 0.6576211 3.9555117 2.9691418 60
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400 0.69793919 4.0285812 2.9817378 60
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500 0.73868958 4.1065361 2.998571 60
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600 0.78013678 4.185719 3.0155869 60
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700 0.8312912 4.267004 3.0201451 60
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800 0.87617838 4.3475691 3.0333837 60
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900 0.92101367 4.4330237 3.0515896 60
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1000 0.97603238 4.5206536 3.0566965 60
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1100 1.0246061 4.6114393 3.0746262 60
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1200 1.0849997 4.7099305 3.0825327 60
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1300 1.1452773 4.8143571 3.0965485 60
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1400 1.1970696 4.9142919 3.1187998 60
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1500 1.2629948 5.0146537 3.1202798 60
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1600 1.3266251 5.1211458 3.1313325 60
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1700 1.3927579 5.2351889 3.1461827 60
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1800 1.4600919 5.3476292 3.1576283 60
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1900 1.5356511 5.4683039 3.1649712 60
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2000 1.6059336 5.5924774 3.1837276 60
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Loop time of 23.227 on 8 procs for 2000 steps with 16000 atoms
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Pair time (%) = 16.0653 (69.1666)
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Neigh time (%) = 3.81237 (16.4135)
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Comm time (%) = 3.05774 (13.1646)
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Outpt time (%) = 0.00117755 (0.00506974)
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Other time (%) = 0.290401 (1.25027)
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Nlocal: 2000 ave 2030 max 1980 min
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Histogram: 3 0 0 1 0 2 1 0 0 1
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Nghost: 10440.4 ave 10474 max 10399 min
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Histogram: 2 0 1 0 0 0 1 1 2 1
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Neighs: 596544 ave 612246 max 584927 min
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Histogram: 2 0 1 1 1 1 0 1 0 1
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Total # of neighbors = 4772349
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Ave neighs/atom = 298.272
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Neighbor list builds = 147
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Dangerous builds = 0
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