103 lines
3.4 KiB
Groff
103 lines
3.4 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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# Point dipoles in a 2d box
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units lj
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atom_style charge
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read_data data.NaCl
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orthogonal box = (0 0 0) to (1 1 1)
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2 by 2 by 2 MPI processor grid
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reading atoms ...
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8 atoms
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replicate 8 8 8
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orthogonal box = (0 0 0) to (8 8 8)
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2 by 2 by 2 MPI processor grid
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4096 atoms
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Time spent = 0.000232935 secs
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velocity all create 1.5 49893
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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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# LAMMPS computes pairwise and long-range Coulombics
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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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# Scafacos computes entire long-range Coulombics
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# use dummy pair style to perform atom sorting
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pair_style zero 1.0
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pair_coeff * *
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#fix 2 all scafacos p3m tolerance field 0.001
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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 10
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run 100
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Setting up ScaFaCoS with solver ewald ...
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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 = 8 8 8
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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) = 3.508 | 3.508 | 3.508 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1.5 -1.7475938 0 0.50185691 -nan
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10 1.500011 -1.747529 0 0.50193816 -nan
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20 1.5000023 -1.7475152 0 0.50193898 -nan
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30 1.4999308 -1.747404 0 0.50194285 -nan
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40 1.4997722 -1.7471622 0 0.50194686 -nan
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50 1.4995835 -1.746878 0 0.50194808 -nan
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60 1.4996054 -1.7469114 0 0.50194749 -nan
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70 1.5004341 -1.7481558 0 0.50194592 -nan
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80 1.5033218 -1.7524875 0 0.50194458 -nan
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90 1.5108306 -1.7637462 0 0.50194636 -nan
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100 1.5292479 -1.7913449 0 0.50196695 -nan
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Loop time of 154.44 on 8 procs for 100 steps with 4096 atoms
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Performance: 279.720 tau/day, 0.647 timesteps/s
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99.9% 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 | 0.00049257 | 0.00051311 | 0.00059295 | 0.0 | 0.00
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Kspace | 154.42 | 154.42 | 154.42 | 0.0 | 99.99
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.012076 | 0.013177 | 0.014308 | 0.8 | 0.01
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Output | 0.00025177 | 0.00028065 | 0.00030136 | 0.0 | 0.00
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Modify | 0.0015776 | 0.0017182 | 0.0018268 | 0.2 | 0.00
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Other | | 0.001309 | | | 0.00
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Nlocal: 512 ave 512 max 512 min
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Histogram: 8 0 0 0 0 0 0 0 0 0
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Nghost: 3584 ave 3584 max 3584 min
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Histogram: 8 0 0 0 0 0 0 0 0 0
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Neighs: 65536 ave 65536 max 65536 min
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Histogram: 8 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 524288
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Ave neighs/atom = 128
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Neighbor list builds = 0
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Dangerous builds = 0
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Total wall time: 0:02:38
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