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 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 8.13292 on 8 procs / 1 threads for 1000 steps with 16000 atoms
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Pair time (%) = 5.65767 (69.5651)
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Neigh time (%) = 0.186683 (2.2954)
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Comm time (%) = 2.09271 (25.7313)
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Outpt time (%) = 0.000496924 (0.00611003)
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Other time (%) = 0.195357 (2.40206)
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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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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 = 18.3808 Mbytes
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Step Temp TotEng E_vdwl prefacto
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0 1.0009007 3.7292423 2.227985 60
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100 0.57724769 3.8086637 2.9428463 60
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200 0.61573035 3.8768112 2.9532734 60
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300 0.6545459 3.9504236 2.9686661 60
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400 0.6944931 4.0231955 2.9815209 60
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500 0.73401136 4.0996218 2.9986736 60
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600 0.78059827 4.1798097 3.0089855 60
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700 0.82948761 4.2641867 3.0200331 60
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800 0.87572584 4.3450844 3.0315777 60
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900 0.92305538 4.4302166 3.04572 60
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1000 0.97274966 4.5205913 3.061558 60
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1100 1.0287654 4.612728 3.0696763 60
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1200 1.0842158 4.7038467 3.0776247 60
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1300 1.1384806 4.8026955 3.0950813 60
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1400 1.1977847 4.9050221 3.1084573 60
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1500 1.2539179 5.0062848 3.1255256 60
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1600 1.3190589 5.1140742 3.1356096 60
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1700 1.3871054 5.2285425 3.1480145 60
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1800 1.4544757 5.3377919 3.1562147 60
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1900 1.5300441 5.4632188 3.1682961 60
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2000 1.5976612 5.5924036 3.1960615 60
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Loop time of 21.9289 on 8 procs / 1 threads for 2000 steps with 16000 atoms
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Pair time (%) = 14.4106 (65.7152)
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Neigh time (%) = 3.85439 (17.5768)
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Comm time (%) = 3.37367 (15.3846)
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Outpt time (%) = 0.0012086 (0.00551148)
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Other time (%) = 0.288986 (1.31783)
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Nlocal: 2000 ave 2031 max 1951 min
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Histogram: 1 0 1 0 0 1 0 3 1 1
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Nghost: 10443.1 ave 10523 max 10394 min
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Histogram: 3 1 0 0 1 1 0 1 0 1
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Neighs: 596499 ave 619976 max 572893 min
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Histogram: 1 0 2 0 2 0 0 1 1 1
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Total # of neighbors = 4771989
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Ave neighs/atom = 298.249
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Neighbor list builds = 146
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Dangerous builds = 0
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