107 lines
4.0 KiB
Groff
107 lines
4.0 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.hammersley_sphere
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orthogonal box = (-51.5 -51.5 -51.5) to (51.5 51.5 51.5)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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1000 atoms
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change_box all boundary f f f
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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 potential
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timestep 0.005
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thermo 1
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run 20
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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 = 103 103 103
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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) = 10.44 | 10.44 | 10.44 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1.5 -0.62417787 0 1.6235721 0.0015226607
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1 18.780041 -10.770002 0 17.371889 0.01623671
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2 65.289192 -11.084705 0 86.751149 0.058612772
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3 121.92987 -7.0625759 0 175.64933 0.11076005
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4 185.78164 -5.8777511 0 272.51603 0.16958509
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5 286.36221 -4.3820531 0 424.73172 0.26142466
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6 481.42203 -4.3095567 0 717.10136 0.43968184
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7 488.59165 -3.8685193 0 728.28608 0.44631269
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8 497.85288 -3.0417938 0 742.99075 0.45487102
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9 499.61619 -3.4190062 0 745.25585 0.45628145
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10 502.63691 -2.8360951 0 750.36531 0.45917031
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11 504.4847 -2.762809 0 753.20751 0.46093768
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12 506.54494 -2.846032 0 756.21156 0.46276975
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13 508.2722 -2.7309328 0 758.91496 0.46434604
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14 510.57052 -2.6094795 0 762.48045 0.46646002
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15 513.14804 -2.715082 0 766.23725 0.46882767
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16 515.78127 -2.396175 0 770.50206 0.47126626
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17 515.70267 -2.2982584 0 770.48219 0.47126901
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18 515.70813 -2.1516073 0 770.63702 0.47130567
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19 515.74908 -2.0581482 0 770.79185 0.47131134
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20 515.70881 -1.8922354 0 770.89742 0.47127371
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Loop time of 0.313936 on 1 procs for 20 steps with 1000 atoms
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Performance: 27521.533 tau/day, 63.707 timesteps/s
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99.9% CPU use with 1 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 | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.02
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Kspace | 0.27613 | 0.27613 | 0.27613 | 0.0 | 87.96
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Neigh | 0.037193 | 0.037193 | 0.037193 | 0.0 | 11.85
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Comm | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.02
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Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.07
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Modify | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.05
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Other | | 0.0001338 | | | 0.04
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Nlocal: 1000 ave 1000 max 1000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 247817 ave 247817 max 247817 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 247817
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Ave neighs/atom = 247.817
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Neighbor list builds = 19
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Dangerous builds = 18
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Total wall time: 0:00:00
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