dfb10b9311
the growth of potential the potential prefactor is now handled by fix adapt. adjust example inputs and reference log files to this change.
134 lines
4.1 KiB
Plaintext
134 lines
4.1 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 7.69998 on 8 procs for 1000 steps with 16000 atoms
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Pair time (%) = 6.05866 (78.6841)
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Neigh time (%) = 0.114759 (1.49038)
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Comm time (%) = 1.3441 (17.4559)
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Outpt time (%) = 0.000477761 (0.00620471)
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Other time (%) = 0.181988 (2.36349)
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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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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 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 = 10.4118 Mbytes
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Step Temp TotEng E_vdwl
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0 1.0052633 21.23488 19.72708
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100 1.2838453 11.784165 9.8585172
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200 1.0495729 11.120264 9.5460035
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300 1.0269625 11.048353 9.5080053
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400 1.0199326 11.017177 9.4873735
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500 1.0172129 11.003086 9.4773623
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600 1.0014059 10.990828 9.4888134
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700 1.0246795 11.022727 9.4858038
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800 1.0135906 11.022056 9.5017653
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900 1.003915 10.982569 9.4767904
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1000 1.0259849 11.018178 9.4792972
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1100 1.0019143 10.999547 9.4967696
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1200 1.0066451 10.998946 9.4890724
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1300 1.0037336 11.009344 9.5038373
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1400 1.0156764 11.004724 9.4813047
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1500 1.0135834 11.020845 9.5005646
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1600 1.0045133 10.999041 9.4923655
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1700 1.014057 10.993478 9.4724877
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1800 1.0130743 11.012327 9.4928105
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1900 1.0149027 10.997648 9.4753893
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2000 1.0065239 10.996475 9.4867831
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Loop time of 16.1526 on 8 procs for 2000 steps with 16000 atoms
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Pair time (%) = 10.6561 (65.9713)
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Neigh time (%) = 2.5329 (15.681)
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Comm time (%) = 2.70558 (16.7501)
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Outpt time (%) = 0.00102469 (0.00634381)
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Other time (%) = 0.25703 (1.59125)
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Nlocal: 2000 ave 2020 max 1987 min
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Histogram: 2 1 1 1 1 0 0 0 1 1
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Nghost: 9897.5 ave 9936 max 9876 min
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Histogram: 1 2 2 1 0 0 0 1 0 1
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Neighs: 537706 ave 552356 max 527347 min
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Histogram: 2 2 0 1 0 0 1 0 0 2
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Total # of neighbors = 4301648
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Ave neighs/atom = 268.853
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Neighbor list builds = 112
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Dangerous builds = 0
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