forked from lijiext/lammps
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 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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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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WARNING: Virial computation for Ewald not available (src/USER-SCAFACOS/scafacos.cpp:107)
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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 0.49647271 0 0.49647271 0 0
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10 300 0.13361073 0.015454603 0.47336798 0.023104631 0.49647261 0 0.0046209262
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20 300 0.26624846 0.062286838 0.40335451 0.093118823 0.49647334 0 0.018623765
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30 300 0.39882493 0.14309258 0.2825546 0.21392341 0.49647801 0 0.042784682
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40 300 0.53216863 0.52823732 0.08958779 0.78971479 0.87930258 0 0.15794296
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50 300 0.66626191 1.1912156 -0.082808834 1.7808674 1.6980585 0 0.35617347
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60 300 0.80045819 1.3877079 -0.37658402 2.0746234 1.6980393 0 0.41492467
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70 300 0.93514919 1.7017671 -0.84569366 2.5441418 1.6984482 0 0.50882837
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80 300 1.0722892 15.128456 -3.370646 22.617042 19.246396 0 4.5234083
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90 300 1.2106726 41.994547 -2.2024419 62.781847 60.579406 0 12.556369
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100 300 1.3514247 41.352114 -0.92449496 61.821411 60.896916 0 12.364282
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Loop time of 1.35144 on 1 procs for 100 steps with 300 atoms
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Performance: 31966.000 tau/day, 73.995 timesteps/s
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99.0% 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 | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00
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Kspace | 1.3486 | 1.3486 | 1.3486 | 0.0 | 99.79
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Neigh | 0.0019956 | 0.0019956 | 0.0019956 | 0.0 | 0.15
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Comm | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.02
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Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01
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Modify | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.02
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Other | | 0.000195 | | | 0.01
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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: 2465 ave 2465 max 2465 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 2465
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Ave neighs/atom = 8.21667
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Neighbor list builds = 15
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Dangerous builds = 0
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Total wall time: 0:00:01
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