106 lines
4.0 KiB
Groff
106 lines
4.0 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.hammersley_shphere
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orthogonal box = (-50.5 -50.5 -50.5) 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 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 = 102 102 102
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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) = 10.3 | 10.3 | 10.3 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 0.0015678854
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1 18.780041 -10.770002 0 17.371889 0.016718957
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2 65.289192 -11.084705 0 86.751149 0.060353634
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3 121.92987 -7.0625759 0 175.64933 0.11404974
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4 185.78164 -5.8777512 0 272.51604 0.17462195
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5 286.36222 -4.382053 0 424.73173 0.26918926
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6 481.42206 -4.3095567 0 717.1014 0.45274088
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7 488.59167 -3.8685194 0 728.2861 0.45956866
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8 497.85287 -3.0417966 0 742.99073 0.46838116
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9 499.61615 -3.419003 0 745.2558 0.46983345
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10 502.63684 -2.8360961 0 750.36521 0.47280809
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11 504.4846 -2.7628105 0 753.20736 0.47462793
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12 506.54485 -2.8460356 0 756.21142 0.47651441
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13 508.27211 -2.730935 0 758.91482 0.47813752
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14 510.57045 -2.6094877 0 762.48033 0.48031431
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15 513.14798 -2.7150827 0 766.23717 0.48275229
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16 515.78124 -2.3961811 0 770.50201 0.48526333
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17 515.70265 -2.2982683 0 770.48215 0.48526617
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18 515.7081 -2.1515983 0 770.63699 0.48530393
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19 515.74906 -2.0581436 0 770.79182 0.48530977
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20 515.70883 -1.8922577 0 770.89742 0.48527105
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Loop time of 0.465839 on 1 procs for 20 steps with 1000 atoms
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Performance: 18547.165 tau/day, 42.933 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 | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.05
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Kspace | 0.3218 | 0.3218 | 0.3218 | 0.0 | 69.08
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Neigh | 0.14249 | 0.14249 | 0.14249 | 0.0 | 30.59
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Comm | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.03
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Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.06
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Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.12
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Other | | 0.0003715 | | | 0.08
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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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