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 1 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 = 10.1074 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 0.49799193 61.226917 60.479976 30.5
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600 0.59527044 73.049028 72.156179 36.4
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700 0.69279953 84.892076 83.852942 42.3
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800 0.79373222 96.762983 95.572459 48.2
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900 0.89806604 108.66527 107.31825 54.1
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1000 1.0009007 120.59602 119.09476 60
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Loop time of 7.0399 on 8 procs / 1 threads for 1000 steps with 16000 atoms
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Pair time (%) = 5.40172 (76.7301)
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Neigh time (%) = 0.176099 (2.50144)
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Comm time (%) = 1.27777 (18.1504)
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Outpt time (%) = 0.000469029 (0.00666244)
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Other time (%) = 0.183845 (2.61147)
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Nlocal: 2000 ave 2023 max 1985 min
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Histogram: 1 1 1 1 2 1 0 0 0 1
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Nghost: 10448.1 ave 10474 max 10405 min
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Histogram: 1 0 0 1 0 1 1 2 0 2
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Neighs: 603387 ave 615777 max 592726 min
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Histogram: 2 1 0 1 1 0 0 0 2 1
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Total # of neighbors = 4827095
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Ave neighs/atom = 301.693
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Neighbor list builds = 9
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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 = 10.4119 Mbytes
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Step Temp TotEng E_vdwl
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0 1.0009007 21.183553 19.682296
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100 1.2677264 11.748733 9.8472619
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200 1.0380907 11.09778 9.5407417
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300 1.0116862 11.014118 9.4966835
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400 1.0034267 10.992548 9.4875019
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500 1.0264539 11.026469 9.4868843
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600 1.0088563 11.00319 9.4900005
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700 1.0205558 11.04049 9.5097516
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800 1.0119593 11.006913 9.4890693
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900 1.001663 10.994889 9.4924886
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1000 1.0132597 11.00485 9.4850553
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1100 1.0083477 10.995671 9.4832437
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1200 1.009426 11.005076 9.4910314
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1300 1.0207462 11.013362 9.4823386
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1400 1.0091144 10.99952 9.4859429
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1500 1.0077436 10.998768 9.4872473
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1600 0.99439454 10.978835 9.487336
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1700 1.0066221 11.004553 9.4947138
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1800 1.0106932 11.010639 9.4946935
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1900 1.009995 11.007309 9.4924112
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2000 1.0088878 10.999458 9.4862205
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Loop time of 16.0294 on 8 procs / 1 threads for 2000 steps with 16000 atoms
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Pair time (%) = 10.5902 (66.0675)
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Neigh time (%) = 2.54414 (15.8717)
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Comm time (%) = 2.63236 (16.4221)
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Outpt time (%) = 0.00102207 (0.00637623)
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Other time (%) = 0.261646 (1.63229)
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Nlocal: 2000 ave 2008 max 1986 min
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Histogram: 1 0 0 0 0 2 3 0 0 2
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Nghost: 9888 ave 9899 max 9876 min
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Histogram: 1 0 0 1 2 1 1 0 1 1
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Neighs: 537731 ave 547969 max 528537 min
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Histogram: 2 1 0 1 1 0 0 0 2 1
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Total # of neighbors = 4301848
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Ave neighs/atom = 268.865
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Neighbor list builds = 111
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Dangerous builds = 0
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