89 lines
3.6 KiB
Groff
89 lines
3.6 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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# data file with one atom type
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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 1 by 1 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 threebody/table
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#pair coefficients
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pair_coeff 1 1 table table_CG_CG.txt VOTCA
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pair_coeff * * threebody/table spce.3b 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 loop geom mom yes
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timestep 2.0
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thermo 100
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#dump 2 all custom 100 dump.spce 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 threebody/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) = 5.487 | 5.487 | 5.487 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 300 -5377.8719 0 -4484.5232 -320.10184
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100 296.01121 -5418.505 0 -4537.0342 -223.39972
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200 295.27654 -5430.3033 0 -4551.0202 794.29126
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300 302.16526 -5445.8048 0 -4546.0083 -11.568299
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400 308.59003 -5434.7181 0 -4515.7896 1.7337645
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500 295.346 -5436.0896 0 -4556.5996 778.73307
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600 293.14671 -5422.6082 0 -4549.6673 -148.64256
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700 307.63238 -5465.187 0 -4549.1103 285.18556
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800 313.16537 -5466.4124 0 -4533.8594 489.99301
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900 303.42954 -5506.3208 0 -4602.7595 360.05608
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1000 299.50926 -5446.8981 0 -4555.0107 993.95615
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Loop time of 5.15787 on 1 procs for 1000 steps with 1000 atoms
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Performance: 33.502 ns/day, 0.716 hours/ns, 193.879 timesteps/s
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99.7% 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 | 4.8428 | 4.8428 | 4.8428 | 0.0 | 93.89
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Neigh | 0.27527 | 0.27527 | 0.27527 | 0.0 | 5.34
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Comm | 0.020461 | 0.020461 | 0.020461 | 0.0 | 0.40
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Output | 0.00020949 | 0.00020949 | 0.00020949 | 0.0 | 0.00
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Modify | 0.01198 | 0.01198 | 0.01198 | 0.0 | 0.23
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Other | | 0.007163 | | | 0.14
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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: 5900 ave 5900 max 5900 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 191126 ave 191126 max 191126 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 382252 ave 382252 max 382252 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 382252
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Ave neighs/atom = 382.252
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Neighbor list builds = 27
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Dangerous builds = 0
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Total wall time: 0:00:05
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