forked from lijiext/lammps
99 lines
3.7 KiB
Groff
99 lines
3.7 KiB
Groff
LAMMPS (27 Nov 2018)
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using 1 OpenMP thread(s) per MPI task
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units lj
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atom_style charge
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read_data data.cloud_wall
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orthogonal box = (0 0 0) to (10 10 10)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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300 atoms
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velocity all set 0.0 0.0 0.0 mom no
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pair_style zero 1.0
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pair_coeff * *
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neighbor 1.0 bin
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neigh_modify delay 0
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fix 1 all nve
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#pair_style coul/long 3.0
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#pair_coeff * *
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#kspace_style pppm 1.0e-3
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kspace_style scafacos fmm 1.0e-3
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kspace_modify scafacos tolerance energy_rel
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kspace_modify scafacos fmm_tuning 1
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ScaFaCoS setting fmm inhomogen tuning ...
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timestep 0.005
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thermo_style custom step atoms cpu temp pe ke etotal ecoul press
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run_style verlet
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#dump simple all custom 1000 id x y z vx vy vz
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#dump dmp all custom 1000 part.dump id mol x y z vx vy vz fx fy fz q mass
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#dump dmpvtk all vtk 1000 vtk/part_*.vtk id mol x y z vx vy vz fx fy fz q mass
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#dump_modify dmpvtk pad 7
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thermo 10
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run 100
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Setting up ScaFaCoS with solver fmm ...
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Neighbor list info ...
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update every 1 steps, delay 0 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 2
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ghost atom cutoff = 2
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binsize = 1, bins = 10 10 10
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair zero, 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/newton
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 3.34 | 3.34 | 3.34 Mbytes
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Step Atoms CPU Temp PotEng KinEng TotEng E_coul Press
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0 300 0 0 0.49646402 0 0.49646402 0 0.016548801
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10 300 0.025602102 0.015455672 0.47336221 0.023106229 0.49646844 0 0.020399986
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20 300 0.051156282 0.062291145 0.40334518 0.093125262 0.49647044 0 0.032069892
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30 300 0.076699495 0.14310262 0.28254543 0.21393842 0.49648385 0 0.052205865
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40 300 0.10232902 0.52932294 0.089676201 0.79133779 0.88101399 0 0.16125676
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50 300 0.12800455 1.1962334 -0.082794531 1.788369 1.7055744 0 0.35491397
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60 300 0.1537931 1.3927481 -0.37659486 2.0821585 1.7055636 0 0.40387853
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70 300 0.17947531 1.7068337 -0.84572368 2.5517165 1.7059928 0 0.4821525
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80 300 0.20517826 15.509932 -3.369527 23.187348 19.817821 0 4.5251521
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90 300 0.23049045 42.26862 -2.0785273 63.191586 61.113059 0 12.569033
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100 300 0.25625205 41.459415 -0.88546313 61.981825 61.096362 0 12.36685
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Loop time of 0.256263 on 1 procs for 100 steps with 300 atoms
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Performance: 168576.488 tau/day, 390.223 timesteps/s
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99.4% CPU use with 1 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 | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.01
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Kspace | 0.25335 | 0.25335 | 0.25335 | 0.0 | 98.86
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Neigh | 0.0020251 | 0.0020251 | 0.0020251 | 0.0 | 0.79
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Comm | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.11
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Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.06
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Modify | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.09
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Other | | 0.0002046 | | | 0.08
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Nlocal: 300 ave 300 max 300 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 374 ave 374 max 374 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 2461 ave 2461 max 2461 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 2461
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Ave neighs/atom = 8.20333
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Neighbor list builds = 15
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Dangerous builds = 0
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Total wall time: 0:00:00
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