100 lines
3.8 KiB
Groff
100 lines
3.8 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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#pair_style coul/long 3.0
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#pair_coeff * *
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#kspace_style pppm 1.0e-3
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kspace_style scafacos fmm 1.0e-3
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kspace_modify scafacos tolerance energy_rel
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kspace_modify scafacos fmm_tuning 1
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ScaFaCoS setting fmm inhomogen tuning ...
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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 fmm ...
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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 0.49646402 0 0.49646402 0 0.016548801
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10 300 0.026465416 0.015455559 0.47335833 0.02310606 0.49646439 0 0.020399823
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20 300 0.057377338 0.06229069 0.40334177 0.093124582 0.49646635 0 0.032069642
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30 300 0.088356495 0.14310163 0.28254277 0.21393694 0.49647971 0 0.05220548
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40 300 0.11900806 0.52929788 0.089669015 0.79130033 0.88096934 0 0.16124903
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50 300 0.15157914 1.1963022 -0.082792461 1.7884718 1.7056794 0 0.35493462
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60 300 0.18608141 1.3928167 -0.37659239 2.082261 1.7056686 0 0.40389911
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70 300 0.21956491 1.7069009 -0.84571914 2.5518169 1.7060978 0 0.48217274
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80 300 0.24269128 15.358343 -3.368063 22.960722 19.592659 0 4.4798757
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90 300 0.26847005 42.280432 -2.1623864 63.209247 61.04686 0 12.56977
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100 300 0.29283834 41.48079 -0.89904529 62.013782 61.114736 0 12.372788
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Loop time of 0.292855 on 8 procs for 100 steps with 300 atoms
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Performance: 147513.337 tau/day, 341.466 timesteps/s
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98.4% 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 | 4.7207e-05 | 5.5045e-05 | 6.9618e-05 | 0.0 | 0.02
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Kspace | 0.28739 | 0.28773 | 0.2881 | 0.0 | 98.25
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Neigh | 0.00040698 | 0.00060901 | 0.00082922 | 0.0 | 0.21
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Comm | 0.0029533 | 0.0031788 | 0.0034056 | 0.3 | 1.09
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Output | 0.00029063 | 0.00030866 | 0.00035119 | 0.0 | 0.11
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Modify | 0.00018978 | 0.00022188 | 0.00026703 | 0.0 | 0.08
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Other | | 0.0007486 | | | 0.26
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Nlocal: 37.5 ave 45 max 31 min
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Histogram: 1 1 1 1 1 0 1 0 1 1
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Nghost: 200 ave 209 max 189 min
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Histogram: 1 0 0 0 1 4 0 0 0 2
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Neighs: 307.375 ave 514 max 115 min
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Histogram: 2 1 0 1 1 0 0 0 1 2
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Total # of neighbors = 2459
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Ave neighs/atom = 8.19667
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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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