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 = 0.000118017 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_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 p3m ...
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WARNING: Virial computation for P3M not available (src/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 -1.7475797 0 0.50187096 11.99707
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10 1.5000019 -1.7475825 0 0.50187094 11.997085
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20 1.4999837 -1.7475551 0 0.50187104 11.99694
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30 1.4999024 -1.7474348 0 0.50186949 11.996289
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40 1.4997328 -1.747187 0 0.50186299 11.994934
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50 1.499532 -1.7468958 0 0.50185295 11.993327
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60 1.4995421 -1.74692 0 0.50184401 11.993408
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70 1.5003611 -1.7481536 0 0.5018387 11.999959
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80 1.5032412 -1.7524745 0 0.50183679 12.022994
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90 1.510744 -1.763723 0 0.50183979 12.083002
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100 1.5291558 -1.7913123 0 0.5018614 12.23026
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Loop time of 1.10005 on 4 procs for 100 steps with 4096 atoms
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Performance: 39271.030 tau/day, 90.905 timesteps/s
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96.4% 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 | 0.0002172 | 0.00022924 | 0.0002377 | 0.0 | 0.02
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Kspace | 1.0848 | 1.0849 | 1.085 | 0.0 | 98.62
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.010176 | 0.01062 | 0.01088 | 0.3 | 0.97
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Output | 0.00019169 | 0.0003345 | 0.00075459 | 0.0 | 0.03
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Modify | 0.001878 | 0.0018976 | 0.0019398 | 0.1 | 0.17
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Other | | 0.002097 | | | 0.19
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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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