154 lines
6.1 KiB
Groff
154 lines
6.1 KiB
Groff
LAMMPS (24 Mar 2022)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
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using 1 OpenMP thread(s) per MPI task
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# DPD Fluid
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variable T equal 1.0
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variable rc equal 1.0
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variable rcD equal 1.2
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units lj
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boundary p p p
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atom_style atomic
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dimension 3
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newton on
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comm_modify vel yes
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### create box and configuration
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variable L equal 5.0
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lattice fcc 3.0
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Lattice spacing in x,y,z = 1.1006424 1.1006424 1.1006424
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region simBox block 0 ${L} 0 ${L} 0 ${L}
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region simBox block 0 5 0 ${L} 0 ${L}
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region simBox block 0 5 0 5 0 ${L}
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region simBox block 0 5 0 5 0 5
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create_box 2 simBox
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Created orthogonal box = (0 0 0) to (5.5032121 5.5032121 5.5032121)
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1 by 2 by 2 MPI processor grid
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create_atoms 1 random 100 12456 simBox
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Created 100 atoms
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using lattice units in orthogonal box = (0 0 0) to (5.5032121 5.5032121 5.5032121)
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create_atoms CPU = 0.000 seconds
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create_atoms 2 random 100 13245 simBox
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Created 100 atoms
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using lattice units in orthogonal box = (0 0 0) to (5.5032121 5.5032121 5.5032121)
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create_atoms CPU = 0.000 seconds
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mass 1 1.0
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mass 2 2.0
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###
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pair_style dpd/ext ${T} ${rc} 3854262
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pair_style dpd/ext 1 ${rc} 3854262
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pair_style dpd/ext 1 1 3854262
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pair_coeff 1 1 25.0 4.5 4.53 0.5 0.53 1.2 #${rcD}
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pair_coeff 1 2 25.1 4.51 4.54 0.51 0.54 1.21 #${rcD}
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pair_coeff 2 2 25.2 4.52 4.55 0.52 0.55 1.22 #${rcD}
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timestep 0.01
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run_style verlet
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velocity all create ${T} 68768932
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velocity all create 1 68768932
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thermo_style custom step time temp press
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thermo 100
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fix 1 all nve
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run 5000
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generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
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Neighbor list info ...
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update every 1 steps, delay 10 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 1.52
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ghost atom cutoff = 1.52
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binsize = 0.76, bins = 8 8 8
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair dpd/ext, perpetual
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attributes: half, newton on
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pair build: half/bin/atomonly/newton
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stencil: half/bin/3d
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 3.064 | 3.064 | 3.064 Mbytes
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Step Time Temp Press
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0 0 1 9.2729849
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100 1 1.1416138 7.7058466
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200 2 0.91696292 8.1601454
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300 3 0.96358166 6.7987934
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400 4 0.94726377 7.6196059
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500 5 1.0941462 7.5974711
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600 6 0.91469027 8.3921536
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700 7 1.0912559 7.362721
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800 8 0.96537861 9.2089379
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900 9 0.9986577 8.0072887
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1000 10 0.9580071 7.2399027
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1100 11 0.94763774 7.8075521
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1200 12 0.9942368 7.5215461
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1300 13 1.0312465 8.2684258
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1400 14 0.95133276 7.2734722
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1500 15 0.97273431 7.1831939
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1600 16 1.0052028 7.929104
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1700 17 0.93909435 8.2831308
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1800 18 1.0647294 8.850861
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1900 19 1.0268112 7.2828461
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2000 20 0.91293528 8.208191
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2100 21 0.94719411 8.3353929
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2200 22 0.90507637 9.1708397
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2300 23 1.0663386 7.1415871
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2400 24 1.0132089 9.2210634
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2500 25 1.0633849 8.3368039
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2600 26 0.95803955 8.8247976
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2700 27 0.95264552 7.3204561
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2800 28 0.93548595 7.290555
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2900 29 0.96876322 7.4969147
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3000 30 0.99554648 8.2055023
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3100 31 1.0190751 7.907751
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3200 32 1.0887502 7.7247246
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3300 33 1.0059692 7.4039814
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3400 34 1.0055991 7.3469353
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3500 35 1.0067689 7.2161248
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3600 36 1.1103667 8.4373236
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3700 37 1.0668979 7.1922528
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3800 38 0.97902043 5.5426601
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3900 39 1.0268733 6.7786635
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4000 40 1.0036613 7.8078466
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4100 41 1.0714377 7.4129166
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4200 42 0.99168608 6.0096099
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4300 43 1.084818 7.4932992
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4400 44 0.98348896 8.9950057
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4500 45 1.045253 6.1309568
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4600 46 1.0266723 6.3227645
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4700 47 1.0183525 8.1505786
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4800 48 1.0527309 8.2824928
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4900 49 0.96877903 7.6341751
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5000 50 1.0178917 7.5037327
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Loop time of 0.320182 on 4 procs for 5000 steps with 200 atoms
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Performance: 13492326.176 tau/day, 15616.118 timesteps/s
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98.4% CPU use with 4 MPI tasks x 1 OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 0.20185 | 0.21019 | 0.2166 | 1.4 | 65.65
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Neigh | 0.017652 | 0.018339 | 0.019085 | 0.5 | 5.73
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Comm | 0.076802 | 0.084707 | 0.094197 | 2.6 | 26.46
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Output | 0.00057039 | 0.00066408 | 0.00093301 | 0.0 | 0.21
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Modify | 0.0025036 | 0.0027709 | 0.0030403 | 0.5 | 0.87
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Other | | 0.003508 | | | 1.10
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Nlocal: 50 ave 53 max 45 min
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Histogram: 1 0 0 0 0 0 1 0 1 1
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Nghost: 288.5 ave 300 max 279 min
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Histogram: 1 1 0 0 0 0 1 0 0 1
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Neighs: 418.25 ave 438 max 384 min
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Histogram: 1 0 0 0 0 1 0 0 0 2
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Total # of neighbors = 1673
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Ave neighs/atom = 8.365
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Neighbor list builds = 500
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Dangerous builds = 500
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Total wall time: 0:00:00
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