110 lines
4.2 KiB
Groff
110 lines
4.2 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 fmm 0.001
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kspace_modify scafacos tolerance energy_rel
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kspace_modify scafacos fmm_tuning 1
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ScaFaCoS setting fmm inhomogen tuning ...
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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 fmm ...
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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 -0.62417141 0 1.6235786 0.0015676581
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1 18.780412 -10.770009 0 17.372438 0.016719188
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2 65.294131 -11.084501 0 86.758754 0.06035827
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3 121.92555 -7.0612033 0 175.64423 0.1140457
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4 185.71165 -5.8781334 0 272.41077 0.17455524
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5 286.28339 -4.3800108 0 424.61565 0.26911306
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6 481.28097 -4.3052012 0 716.89433 0.45262045
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7 487.26022 -3.8672741 0 726.29216 0.45830216
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8 493.65478 -3.0242687 0 736.71742 0.46443761
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9 495.66203 -3.4336343 0 739.31592 0.46613014
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10 498.41831 -2.8837072 0 743.99613 0.46887706
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11 499.20944 -2.7724783 0 745.29287 0.46966875
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12 500.97345 -2.8281484 0 747.88057 0.47126462
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13 507.46412 -2.7752775 0 757.65971 0.47728761
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14 525.35729 -2.5749814 0 784.67292 0.49422171
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15 563.9578 -2.9982381 0 842.09253 0.53043696
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16 645.47602 -2.5519203 0 964.69389 0.60730795
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17 647.09276 -2.2568468 0 967.41166 0.60891914
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18 647.12596 -2.2791003 0 967.43915 0.60900309
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19 647.24862 -2.2495226 0 967.65253 0.60908339
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20 647.51175 -2.0239179 0 968.27244 0.60932598
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Loop time of 0.797289 on 1 procs for 20 steps with 1000 atoms
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Performance: 10836.721 tau/day, 25.085 timesteps/s
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100.0% 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 | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.03
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Kspace | 0.6524 | 0.6524 | 0.6524 | 0.0 | 81.83
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Neigh | 0.14312 | 0.14312 | 0.14312 | 0.0 | 17.95
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Comm | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.03
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Output | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.05
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Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.07
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Other | | 0.0003934 | | | 0.05
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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: 244342 ave 244342 max 244342 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 244342
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Ave neighs/atom = 244.342
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Neighbor list builds = 19
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Dangerous builds = 18
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Total wall time: 0:00:01
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