93 lines
3.7 KiB
Groff
93 lines
3.7 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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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) = 3.317 | 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 0.49683273 0 0.49683273 0 0.016561091
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10 300 0.01961565 0.015479312 0.47369009 0.023141571 0.49683166 0 0.020417984
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20 300 0.039346695 0.062386358 0.40356181 0.093267605 0.49682941 0 0.032105581
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30 300 0.059037447 0.14331637 0.2825636 0.21425798 0.49682157 0 0.052270382
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40 300 0.078732729 0.53041843 0.089505208 0.79297556 0.88248077 0 0.16157862
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50 300 0.098586798 1.1948397 -0.083317439 1.7862853 1.7029679 0 0.35447982
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60 300 0.11857247 1.3915614 -0.37745551 2.0803842 1.7029287 0 0.40349499
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70 300 0.1385541 1.7061978 -0.84746071 2.5507657 1.703305 0 0.48190445
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80 300 0.15850091 20.692093 -3.32971 30.93468 27.60497 0 6.0759456
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90 300 0.17892075 48.999403 -2.1632167 73.254107 71.090891 0 14.578714
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100 300 0.19964767 51.199785 -0.81127924 76.543678 75.732399 0 15.281693
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Loop time of 0.199664 on 8 procs for 100 steps with 300 atoms
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Performance: 216363.074 tau/day, 500.840 timesteps/s
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99.4% 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 | 4.5061e-05 | 4.7535e-05 | 5.3167e-05 | 0.0 | 0.02
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Kspace | 0.19551 | 0.19584 | 0.19611 | 0.0 | 98.08
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Neigh | 0.00041366 | 0.00060952 | 0.00082064 | 0.0 | 0.31
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Comm | 0.0021496 | 0.0022282 | 0.0024025 | 0.2 | 1.12
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Output | 0.0002346 | 0.00024167 | 0.00027847 | 0.0 | 0.12
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Modify | 0.00016665 | 0.00017652 | 0.0001924 | 0.0 | 0.09
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Other | | 0.0005245 | | | 0.26
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Nlocal: 37.5 ave 42 max 33 min
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Histogram: 2 1 0 1 0 0 1 0 1 2
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Nghost: 202.25 ave 212 max 194 min
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Histogram: 1 0 2 1 0 2 0 1 0 1
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Neighs: 307.625 ave 505 max 129 min
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Histogram: 3 0 0 1 1 0 0 0 1 2
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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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