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
4.5 KiB
Plaintext
134 lines
4.5 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 7.69309 on 8 procs / 2 threads for 1000 steps with 16000 atoms
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Pair time (%) = 4.91616 (63.9036)
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Neigh time (%) = 0.157728 (2.05026)
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Comm time (%) = 2.10979 (27.4245)
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Outpt time (%) = 0.00059104 (0.00768274)
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Other time (%) = 0.508817 (6.61396)
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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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reset_timestep 0
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#----------------------------------------------------------------------------#
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#set DPD pair coefficients
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pair_style hybrid/overlay soft/omp 1.12246 dpd/tstat/omp 1.0 1.5 3.0 34387
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pair_coeff * * soft/omp 1.12246
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pair_coeff 2 2 dpd/tstat/omp 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 = 18.381 Mbytes
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Step Temp TotEng E_vdwl prefacto
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0 0.9949487 3.7188539 2.2265241 60
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100 0.57063788 3.7972373 2.941334 60
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200 0.61085207 3.8657786 2.9495578 60
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300 0.64707825 3.9359677 2.965411 60
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400 0.68533436 4.0065328 2.9785955 60
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500 0.72713573 4.0821365 2.9915011 60
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600 0.76780532 4.1578754 3.0062394 60
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700 0.81740139 4.2401939 3.0141685 60
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800 0.8628185 4.3225254 3.0283786 60
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900 0.91461198 4.4096438 3.0378116 60
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1000 0.96424309 4.4977659 3.0514917 60
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1100 1.0119227 4.5878523 3.0700631 60
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1200 1.0668718 4.6783976 3.07819 60
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1300 1.122153 4.7776234 3.0944991 60
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1400 1.1835753 4.879064 3.103812 60
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1500 1.2512421 4.9873266 3.1105807 60
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1600 1.3085584 5.0963933 3.1336784 60
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1700 1.3756219 5.2127251 3.1494213 60
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1800 1.4543451 5.3308015 3.1494202 60
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1900 1.5224488 5.4468721 3.1633417 60
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2000 1.5905625 5.5684147 3.1827201 60
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Loop time of 26.5066 on 8 procs / 2 threads for 2000 steps with 16000 atoms
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Pair time (%) = 14.9873 (56.5418)
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Neigh time (%) = 5.71619 (21.5652)
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Comm time (%) = 5.36125 (20.2261)
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Outpt time (%) = 0.00160411 (0.00605173)
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Other time (%) = 0.440264 (1.66096)
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Nlocal: 2000 ave 2041 max 1963 min
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Histogram: 1 2 0 0 2 0 1 0 0 2
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Nghost: 10464.2 ave 10516 max 10391 min
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Histogram: 1 0 0 1 1 0 1 3 0 1
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Neighs: 596648 ave 615736 max 572988 min
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Histogram: 1 0 0 1 0 3 1 1 0 1
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Total # of neighbors = 4773180
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Ave neighs/atom = 298.324
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Neighbor list builds = 143
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Dangerous builds = 0
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