93 lines
3.7 KiB
Groff
93 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 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 p3m 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 p3m ...
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WARNING: Virial computation for P3M not available (src/USER-SCAFACOS/scafacos.cpp:104)
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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) = 3.333 | 3.333 | 3.333 Mbytes
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Step Atoms CPU Temp PotEng KinEng TotEng E_coul Press
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0 300 0 0 0.49601855 0 0.49601855 0 0
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10 300 0.0080001354 0.015443077 0.47292202 0.0230874 0.49600942 0 0.00461748
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20 300 0.018443823 0.062241297 0.40294626 0.093050739 0.495997 0 0.018610148
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30 300 0.029161692 0.14299426 0.28226416 0.21377642 0.49604058 0 0.042755283
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40 300 0.037320137 0.53371718 0.089969593 0.79790718 0.88787677 0 0.15958144
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50 300 0.045557499 1.195874 -0.082570725 1.7878316 1.7052608 0 0.35756631
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60 300 0.054044962 1.3923357 -0.37594466 2.0815419 1.7055972 0 0.41630838
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70 300 0.064656734 1.7063617 -0.84481819 2.5510108 1.7061926 0 0.51020216
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80 300 0.073246241 13.884845 -3.3804644 20.757843 17.377379 0 4.1515687
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90 300 0.081598997 40.561354 -2.1801816 60.639224 58.459042 0 12.127845
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100 300 0.092384577 39.972453 -0.95590215 59.758818 58.802916 0 11.951764
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Loop time of 0.0924569 on 4 procs for 100 steps with 300 atoms
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Performance: 467244.853 tau/day, 1081.585 timesteps/s
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96.2% 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 | 1.812e-05 | 1.955e-05 | 2.1935e-05 | 0.0 | 0.02
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Kspace | 0.087202 | 0.087385 | 0.087595 | 0.1 | 94.51
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Neigh | 0.00039053 | 0.00056016 | 0.00074887 | 0.0 | 0.61
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Comm | 0.00095391 | 0.001252 | 0.001538 | 0.6 | 1.35
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Output | 0.00015235 | 0.00026172 | 0.00058818 | 0.0 | 0.28
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Modify | 9.7275e-05 | 0.00010461 | 0.00011683 | 0.0 | 0.11
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Other | | 0.002874 | | | 3.11
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Nlocal: 75 ave 81 max 70 min
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Histogram: 2 0 0 0 0 0 0 1 0 1
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Nghost: 284 ave 290 max 277 min
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Histogram: 1 0 0 1 0 0 0 1 0 1
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Neighs: 619.25 ave 986 max 285 min
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Histogram: 1 1 0 0 0 0 0 1 0 1
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Total # of neighbors = 2477
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Ave neighs/atom = 8.25667
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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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