108 lines
4.1 KiB
Groff
108 lines
4.1 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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2 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 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 = 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) = 4.164 | 4.26 | 4.546 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 -5.8777511 0 272.51603 0.17462194
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5 286.36221 -4.3820531 0 424.73172 0.26918925
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6 481.42203 -4.3095567 0 717.10136 0.45274086
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7 488.59165 -3.8685193 0 728.28607 0.45956865
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8 497.85288 -3.0417938 0 742.99075 0.46838117
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9 499.61619 -3.4190063 0 745.25585 0.46983349
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10 502.63691 -2.8360951 0 750.36531 0.47280815
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11 504.4847 -2.7628089 0 753.20751 0.47462802
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12 506.54494 -2.8460319 0 756.21157 0.4765145
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13 508.2722 -2.7309328 0 758.91497 0.47813761
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14 510.57053 -2.6094792 0 762.48045 0.48031438
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15 513.14804 -2.7150819 0 766.23726 0.48275234
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16 515.78127 -2.3961749 0 770.50206 0.48526336
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17 515.70267 -2.2982581 0 770.48219 0.48526619
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18 515.70813 -2.1516075 0 770.63702 0.48530395
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19 515.74908 -2.0581483 0 770.79185 0.48530979
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20 515.70881 -1.892235 0 770.89742 0.48527104
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Loop time of 0.242145 on 8 procs for 20 steps with 1000 atoms
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Performance: 35681.038 tau/day, 82.595 timesteps/s
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99.2% 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 | 0.0002315 | 0.00023672 | 0.00024652 | 0.0 | 0.10
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Kspace | 0.20915 | 0.21666 | 0.22564 | 1.3 | 89.48
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Neigh | 0.012218 | 0.021341 | 0.029026 | 4.3 | 8.81
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Comm | 0.0028954 | 0.0031248 | 0.0033553 | 0.3 | 1.29
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Output | 0.00039291 | 0.00049406 | 0.00066066 | 0.0 | 0.20
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Modify | 8.7976e-05 | 9.2953e-05 | 9.7752e-05 | 0.0 | 0.04
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Other | | 0.0001938 | | | 0.08
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Nlocal: 125 ave 133 max 113 min
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Histogram: 2 0 0 0 0 1 1 0 2 2
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Nghost: 773.625 ave 788 max 764 min
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Histogram: 1 1 2 1 1 0 0 0 1 1
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Neighs: 30977.1 ave 50690 max 10447 min
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Histogram: 1 1 1 0 1 1 0 0 2 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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