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 = 0.000324488 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 p2nfft 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 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 = 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 -1.7477245 0 0.50172614 10.443537
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10 1.5000176 -1.7475898 0 0.50188725 10.443798
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20 1.5000161 -1.7475262 0 0.50194874 10.443843
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30 1.4999486 -1.7474019 0 0.50197176 10.443413
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40 1.4997889 -1.7471525 0 0.50198161 10.442357
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50 1.4995945 -1.7468614 0 0.50198122 10.441061
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60 1.499609 -1.7468813 0 0.50198309 10.44116
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70 1.5004314 -1.7481179 0 0.50197962 10.446638
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80 1.5033149 -1.7524495 0 0.50197233 10.46585
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90 1.5108219 -1.7637095 0 0.50197005 10.515883
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100 1.529239 -1.7913105 0 0.501988 10.638649
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Loop time of 2.88506 on 8 procs for 100 steps with 4096 atoms
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Performance: 14973.700 tau/day, 34.661 timesteps/s
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99.6% 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 | 0.000489 | 0.00051507 | 0.00052857 | 0.0 | 0.02
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Kspace | 2.8657 | 2.866 | 2.8664 | 0.0 | 99.34
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.014354 | 0.014851 | 0.015097 | 0.2 | 0.51
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Output | 0.00037169 | 0.00042769 | 0.00054169 | 0.0 | 0.01
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Modify | 0.0015774 | 0.0016578 | 0.0018044 | 0.2 | 0.06
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Other | | 0.001645 | | | 0.06
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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: 0:00:03
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