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 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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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) = 3.333 | 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 0.49647271 0 0.49647271 0 0
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10 300 0.04107213 0.015454603 0.47336798 0.023104631 0.49647261 0 0.0046209262
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20 300 0.083310604 0.062286838 0.40335451 0.093118823 0.49647334 0 0.018623765
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30 300 0.12387085 0.14309258 0.2825546 0.21392341 0.49647801 0 0.042784682
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40 300 0.1672492 0.52823732 0.08958779 0.78971479 0.87930258 0 0.15794296
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50 300 0.21049809 1.1912156 -0.082808834 1.7808674 1.6980585 0 0.35617347
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60 300 0.25216699 1.3877079 -0.37658402 2.0746234 1.6980393 0 0.41492467
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70 300 0.29355645 1.7017671 -0.84569366 2.5441418 1.6984482 0 0.50882837
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80 300 0.33713698 15.128456 -3.370646 22.617042 19.246396 0 4.5234083
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90 300 0.38109112 41.994547 -2.2024419 62.781847 60.579406 0 12.556369
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100 300 0.4267664 41.352114 -0.92449496 61.821411 60.896916 0 12.364282
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Loop time of 0.426857 on 4 procs for 100 steps with 300 atoms
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Performance: 101204.784 tau/day, 234.270 timesteps/s
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97.1% 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 | 1.6689e-05 | 1.8835e-05 | 2.2173e-05 | 0.0 | 0.00
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Kspace | 0.42368 | 0.42384 | 0.42405 | 0.0 | 99.29
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Neigh | 0.00040579 | 0.00056726 | 0.00075126 | 0.0 | 0.13
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Comm | 0.0010395 | 0.0010909 | 0.001189 | 0.2 | 0.26
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Output | 0.00015545 | 0.00034326 | 0.00090313 | 0.0 | 0.08
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Modify | 9.8705e-05 | 0.00010544 | 0.00011539 | 0.0 | 0.02
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Other | | 0.0008868 | | | 0.21
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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: 282.5 ave 290 max 274 min
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Histogram: 1 0 0 1 0 0 0 0 1 1
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Neighs: 616.25 ave 983 max 283 min
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Histogram: 1 1 0 0 0 0 0 1 0 1
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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: 0:00:00
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