103 lines
3.4 KiB
Groff
103 lines
3.4 KiB
Groff
LAMMPS (27 Nov 2018)
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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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1 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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1 by 2 by 2 MPI processor grid
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4096 atoms
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Time spent = 0.00012064 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 p3m 0.001
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#kspace_style 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 p3m ...
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WARNING: Virial computation for P3M not available (src/USER-SCAFACOS/scafacos.cpp:104)
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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) = 4.008 | 4.008 | 4.008 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1.5 -1.7475814 0 0.50186926 11.99707
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10 1.5000019 -1.7475841 0 0.50186935 11.997085
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20 1.4999837 -1.747556 0 0.50187017 11.99694
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30 1.4999022 -1.7474323 0 0.50187181 11.996288
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40 1.4997327 -1.7471824 0 0.50186744 11.994932
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50 1.4995318 -1.7468908 0 0.50185778 11.993326
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60 1.499542 -1.7469166 0 0.5018472 11.993407
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70 1.5003608 -1.7481509 0 0.50184084 11.999956
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80 1.5032406 -1.7524717 0 0.5018387 12.022989
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90 1.5107432 -1.7637208 0 0.5018408 12.082995
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100 1.5291549 -1.7913103 0 0.50186206 12.230252
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Loop time of 1.04979 on 4 procs for 100 steps with 4096 atoms
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Performance: 41150.904 tau/day, 95.257 timesteps/s
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96.5% CPU use with 4 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 | 0.00021386 | 0.00022691 | 0.00023532 | 0.0 | 0.02
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Kspace | 1.0351 | 1.0353 | 1.0354 | 0.0 | 98.61
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.0092776 | 0.0094286 | 0.0095558 | 0.1 | 0.90
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Output | 0.00019121 | 0.00050998 | 0.0014408 | 0.0 | 0.05
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Modify | 0.0019102 | 0.0019451 | 0.0019991 | 0.1 | 0.19
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Other | | 0.002431 | | | 0.23
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Nlocal: 1024 ave 1024 max 1024 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 5120 ave 5120 max 5120 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 131072 ave 131072 max 131072 min
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Histogram: 4 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: 0:00:01
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