88 lines
3.5 KiB
Groff
88 lines
3.5 KiB
Groff
LAMMPS (4 May 2022)
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using 1 OpenMP thread(s) per MPI task
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units real
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atom_style atomic
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read_data data.spce
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Reading data file ...
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orthogonal box = (0 0 0) to (31.0648 31.0648 31.0648)
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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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read_data CPU = 0.001 seconds
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pair_style hybrid/overlay table linear 1200 sw/angle/table
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pair_coeff 1 1 table table_CG_CG.txt VOTCA
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pair_coeff * * sw/angle/table spce.sw type
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fix 1 all nvt temp 300.0 300.0 200.0
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velocity all create 300 432567 dist uniform mom yes
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timestep 2.0
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thermo 100
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#dump 2 all custom 10 spce_sw.dump id type x y z fx fy fz
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run 1000
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Neighbor list info ...
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update every 1 steps, delay 10 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 14
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ghost atom cutoff = 14
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binsize = 7, bins = 5 5 5
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2 neighbor lists, perpetual/occasional/extra = 2 0 0
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(1) pair table, perpetual, half/full from (2)
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attributes: half, newton on
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pair build: halffull/newton
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stencil: none
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bin: none
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(2) pair sw/angle/table, perpetual
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attributes: full, newton on
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pair build: full/bin/atomonly
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stencil: full/bin/3d
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 3.87 | 3.87 | 3.87 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 300 -4572.9581 0 -3679.6093 -402.23914
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100 286.5642 -4508.6912 0 -3655.352 -610.63256
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200 291.59063 -4465.6368 0 -3597.3297 -218.54913
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300 298.40301 -4460.64 0 -3572.0468 302.96636
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400 305.99618 -4460.1128 0 -3548.9084 -68.022415
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500 301.94233 -4440.337 0 -3541.2043 179.36975
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600 308.95709 -4485.8412 0 -3565.8197 -95.917517
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700 291.69015 -4489.4465 0 -3620.843 -56.044939
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800 294.95653 -4496.904 0 -3618.5738 563.3456
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900 295.50533 -4478.1134 0 -3598.149 89.234292
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1000 308.63559 -4471.1612 0 -3552.0971 906.33708
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Loop time of 1.57073 on 4 procs for 1000 steps with 1000 atoms
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Performance: 110.012 ns/day, 0.218 hours/ns, 636.646 timesteps/s
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97.1% 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 | 1.3064 | 1.3347 | 1.3706 | 2.0 | 84.97
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Neigh | 0.065344 | 0.070299 | 0.07737 | 1.7 | 4.48
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Comm | 0.117 | 0.15297 | 0.18685 | 6.5 | 9.74
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Output | 0.00016937 | 0.00055648 | 0.0017097 | 0.0 | 0.04
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Modify | 0.0073414 | 0.0079027 | 0.0085343 | 0.6 | 0.50
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Other | | 0.0043 | | | 0.27
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Nlocal: 250 ave 254 max 247 min
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Histogram: 1 1 0 0 0 1 0 0 0 1
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Nghost: 3473.25 ave 3490 max 3450 min
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Histogram: 1 0 0 0 0 1 0 1 0 1
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Neighs: 47815.5 ave 48520 max 47134 min
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Histogram: 1 0 1 0 0 0 1 0 0 1
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FullNghs: 95631 ave 97203 max 94083 min
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Histogram: 1 0 1 0 0 0 1 0 0 1
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Total # of neighbors = 382524
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Ave neighs/atom = 382.524
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Neighbor list builds = 26
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Dangerous builds = 0
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Total wall time: 0:00:01
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