92 lines
3.6 KiB
Groff
92 lines
3.6 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 p2nfft 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 p2nfft ...
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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 0.49683273 0 0.49683273 0 0.016561091
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10 300 0.028267145 0.015479312 0.47369009 0.023141571 0.49683166 0 0.020417984
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20 300 0.056742668 0.062386358 0.40356181 0.093267605 0.49682941 0 0.032105581
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30 300 0.085426331 0.14331637 0.2825636 0.21425798 0.49682157 0 0.052270382
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40 300 0.11415625 0.53041843 0.089505208 0.79297556 0.88248077 0 0.16157862
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50 300 0.14363861 1.1948397 -0.083317439 1.7862853 1.7029679 0 0.35447982
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60 300 0.17313194 1.3915614 -0.37745551 2.0803842 1.7029287 0 0.40349499
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70 300 0.20299363 1.7061978 -0.84746071 2.5507657 1.703305 0 0.48190445
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80 300 0.23256087 20.692093 -3.32971 30.93468 27.60497 0 6.0759456
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90 300 0.26286936 48.999403 -2.1632167 73.254107 71.090891 0 14.578714
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100 300 0.29372239 51.199785 -0.81127924 76.543678 75.732399 0 15.281693
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Loop time of 0.293738 on 1 procs for 100 steps with 300 atoms
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Performance: 147070.013 tau/day, 340.440 timesteps/s
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99.8% 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 | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.01
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Kspace | 0.29081 | 0.29081 | 0.29081 | 0.0 | 99.00
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Neigh | 0.0019989 | 0.0019989 | 0.0019989 | 0.0 | 0.68
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Comm | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.11
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Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.06
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Modify | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.07
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Other | | 0.0001831 | | | 0.06
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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: 381 ave 381 max 381 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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