93 lines
3.7 KiB
Groff
93 lines
3.7 KiB
Groff
LAMMPS (2 Aug 2018)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
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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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2 by 2 by 2 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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kspace_style scafacos ewald 0.001
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kspace_modify scafacos tolerance field
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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 ewald ...
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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) = 3.317 | 3.317 | 3.317 Mbytes
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Step Atoms CPU Temp PotEng KinEng TotEng E_coul Press
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0 300 0 0 0.49647271 0 0.49647271 0 0
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10 300 0.057411432 0.014718629 0.45088339 0.02200435 0.47288774 0 0.00440087
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20 300 0.11482716 0.05922597 0.38470912 0.088542825 0.47325194 0 0.017708565
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30 300 0.17278481 0.13587829 0.27058048 0.20313804 0.47371852 0 0.040627608
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40 300 0.23021507 0.51353118 0.088432648 0.76772911 0.85616176 0 0.15354582
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50 300 0.28812647 1.1760001 -0.058088247 1.7581201 1.7000319 0 0.35162403
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60 300 0.34651113 1.3627885 -0.33736672 2.0373688 1.7000021 0 0.40747376
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70 300 0.40509939 1.6529365 -0.77082139 2.4711401 1.7003187 0 0.49422802
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80 300 0.46342874 2.9569837 -2.4624654 4.4206907 1.9582253 0 0.88413814
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90 300 0.52329254 81.642726 -2.5370215 122.05588 119.51885 0 24.411175
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100 300 0.58335209 85.047974 -1.128107 127.14672 126.01861 0 25.429344
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Loop time of 0.583369 on 8 procs for 100 steps with 300 atoms
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Performance: 74052.598 tau/day, 171.418 timesteps/s
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99.7% CPU use with 8 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 | 4.0531e-05 | 4.6492e-05 | 4.8876e-05 | 0.0 | 0.01
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Kspace | 0.57805 | 0.5785 | 0.57893 | 0.0 | 99.17
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Neigh | 0.00062275 | 0.00091892 | 0.0013313 | 0.0 | 0.16
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Comm | 0.002604 | 0.0028289 | 0.0031538 | 0.3 | 0.48
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Output | 0.0002265 | 0.0002434 | 0.00029039 | 0.0 | 0.04
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Modify | 0.00016117 | 0.00017747 | 0.00019884 | 0.0 | 0.03
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Other | | 0.00065 | | | 0.11
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Nlocal: 37.5 ave 46 max 31 min
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Histogram: 2 0 0 2 1 0 2 0 0 1
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Nghost: 203.875 ave 212 max 192 min
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Histogram: 1 0 1 0 0 2 1 0 0 3
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Neighs: 321.625 ave 599 max 112 min
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Histogram: 1 2 0 1 1 0 1 1 0 1
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Total # of neighbors = 2573
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Ave neighs/atom = 8.57667
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Neighbor list builds = 23
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Dangerous builds = 16
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Total wall time: 0:00:00
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