105 lines
4.0 KiB
Groff
105 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 2 by 2 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 direct 0.001
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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 direct ...
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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) = 4.882 | 5.463 | 7.161 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 -5.8777512 0 272.51604 0.16958509
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5 286.36222 -4.382053 0 424.73173 0.26142467
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6 481.42206 -4.3095567 0 717.1014 0.43968187
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7 488.59167 -3.8685194 0 728.2861 0.4463127
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8 497.85287 -3.0417966 0 742.99073 0.45487101
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9 499.61615 -3.419003 0 745.2558 0.45628141
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10 502.63684 -2.8360961 0 750.36521 0.45917024
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11 504.4846 -2.7628105 0 753.20736 0.46093759
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12 506.54485 -2.8460356 0 756.21142 0.46276966
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13 508.27211 -2.730935 0 758.91482 0.46434596
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14 510.57045 -2.6094877 0 762.48033 0.46645996
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15 513.14798 -2.7150827 0 766.23717 0.46882762
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16 515.78124 -2.3961811 0 770.50201 0.47126623
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17 515.70265 -2.2982683 0 770.48215 0.47126898
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18 515.7081 -2.1515983 0 770.63699 0.47130565
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19 515.74906 -2.0581436 0 770.79182 0.47131132
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20 515.70883 -1.8922577 0 770.89742 0.47127372
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Loop time of 0.100977 on 4 procs for 20 steps with 1000 atoms
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Performance: 85564.440 tau/day, 198.066 timesteps/s
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95.2% 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 | 5.1975e-05 | 5.3406e-05 | 5.4836e-05 | 0.0 | 0.05
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Kspace | 0.07448 | 0.084484 | 0.08939 | 2.0 | 83.67
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Neigh | 0.006777 | 0.012519 | 0.023358 | 5.7 | 12.40
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Comm | 0.0011938 | 0.0020879 | 0.0029798 | 1.8 | 2.07
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Output | 0.00024247 | 0.00065064 | 0.0016594 | 0.0 | 0.64
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Modify | 1.812e-05 | 5.3406e-05 | 0.00014162 | 0.0 | 0.05
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Other | | 0.001127 | | | 1.12
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Nlocal: 250 ave 518 max 78 min
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Histogram: 1 0 1 1 0 0 0 0 0 1
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Nghost: 659 ave 791 max 430 min
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Histogram: 1 0 0 0 0 0 0 1 1 1
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Neighs: 61954.2 ave 115962 max 19730 min
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Histogram: 1 0 1 0 0 1 0 0 0 1
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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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