103 lines
3.4 KiB
Groff
103 lines
3.4 KiB
Groff
LAMMPS (29 Jun 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 (2 2 2)
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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 (16 16 16)
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2 by 2 by 2 MPI processor grid
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4096 atoms
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Time spent = 0.000284672 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 fmm 0.001
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kspace_modify scafacos tolerance energy_rel
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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 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 = 16 16 16
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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) = 3.416 | 3.416 | 3.416 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1.5 -0.87378819 0 1.3756625 1.4996338
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10 1.5000004 -0.87378882 0 1.3756625 1.4996342
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20 1.4999998 -0.87378782 0 1.3756625 1.4996336
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30 1.4999934 -0.87377823 0 1.3756625 1.4996272
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40 1.4999745 -0.87374997 0 1.3756625 1.4996083
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50 1.4999347 -0.87369019 0 1.3756625 1.4995685
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60 1.4998637 -0.87358381 0 1.3756625 1.4994975
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70 1.4997506 -0.87341428 0 1.3756624 1.4993845
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80 1.4995842 -0.87316464 0 1.3756624 1.499218
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90 1.4993536 -0.87281897 0 1.3756624 1.4989876
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100 1.4990503 -0.87236411 0 1.3756624 1.4986843
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Loop time of 0.902102 on 8 procs for 100 steps with 4096 atoms
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Performance: 47888.152 tau/day, 110.852 timesteps/s
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99.7% 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 | 0.00030732 | 0.00031349 | 0.00032663 | 0.0 | 0.03
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Kspace | 0.89112 | 0.89138 | 0.8916 | 0.0 | 98.81
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.0064399 | 0.0066807 | 0.0070164 | 0.2 | 0.74
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Output | 0.00034571 | 0.00036666 | 0.00041723 | 0.0 | 0.04
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Modify | 0.0018673 | 0.0019273 | 0.0020192 | 0.1 | 0.21
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Other | | 0.001431 | | | 0.16
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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: 1685 ave 1685 max 1685 min
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Histogram: 8 0 0 0 0 0 0 0 0 0
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Neighs: 8192 ave 8192 max 8192 min
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Histogram: 8 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 65536
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Ave neighs/atom = 16
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Neighbor list builds = 0
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Dangerous builds = 0
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Total wall time: 0:00:02
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