5302074b3f
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10709 f3b2605a-c512-4ea7-a41b-209d697bcdaa
124 lines
5.5 KiB
Plaintext
124 lines
5.5 KiB
Plaintext
LAMMPS (30 Aug 2013)
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units lj
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lattice sc 1.0
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Lattice spacing in x,y,z = 1 1 1
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boundary p p p
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neighbor 1.0 bin
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neigh_modify every 5 delay 0 check yes
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atom_style full
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bond_style quartic
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#angle_style harmonic
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pair_style lj/cut 2.5
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pair_modify table 0
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special_bonds lj 1.0 1.0 1.0
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read_data harmonic_bonds.init
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Scanning data file ...
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6 = max bonds/atom
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Reading data file ...
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orthogonal box = (-6.54473 -6.54473 -6.54473) to (6.54473 6.54473 6.54473)
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1 by 2 by 2 MPI processor grid
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2100 atoms
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2600 bonds
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Finding 1-2 1-3 1-4 neighbors ...
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6 = max # of 1-2 neighbors
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6 = max # of 1-3 neighbors
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16 = max # of 1-4 neighbors
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18 = max # of special neighbors
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# k b1 b2 rc U0
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bond_coeff 1 1434.3 -0.7589 0.00 1.5 67.2234
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pair_coeff * * 1.0 1.0 2.5
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timestep 0.005
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fix 1 all npt temp 0.3 0.3 1.0 iso 0.1 0.1 10.0
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thermo_style custom step temp etotal evdwl ebond pxx pyy pzz lz
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thermo_modify flush yes
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thermo 100
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reset_timestep 0
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########################################################################
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variable l equal xhi
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#region MESH block xlo xhi ylo yhi zlo zhi
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region MESH block -$l $l -$l $l -$l $l
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region MESH block -6.5447300000000003806 $l -$l $l -$l $l
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region MESH block -6.5447300000000003806 6.5447300000000003806 -$l $l -$l $l
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region MESH block -6.5447300000000003806 6.5447300000000003806 -6.5447300000000003806 $l -$l $l
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region MESH block -6.5447300000000003806 6.5447300000000003806 -6.5447300000000003806 6.5447300000000003806 -$l $l
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region MESH block -6.5447300000000003806 6.5447300000000003806 -6.5447300000000003806 6.5447300000000003806 -6.5447300000000003806 $l
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region MESH block -6.5447300000000003806 6.5447300000000003806 -6.5447300000000003806 6.5447300000000003806 -6.5447300000000003806 6.5447300000000003806
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group MESH region MESH
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2100 atoms in group MESH
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# ID group atc PhysicsType ParameterFile
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fix ATC all atc field
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ATC: constructing shape function field estimate
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ATC: version 2.0
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ATC: peratom PE compute created with ID: 5
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fix_modify ATC fields add mass_density energy stress heat_flux
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# ID part keywords nx ny nz region
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fix_modify ATC mesh create 4 4 1 MESH p p p
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ATC: created uniform mesh with 50 nodes, 16 unique nodes, and 16 elements
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fix_modify ATC bond_interactions on
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fix_modify ATC pair_interactions off
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fix_modify ATC output nodeset all average energy
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fix_modify ATC output nodeset all average stress
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fix_modify ATC output harmonic_bondsFE 100 full_text binary tensor_components
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ATC: Warning : text output can create _LARGE_ files
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ATC: output custom names:
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########################################################################
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dump d1 all custom 1000 config.dmp id type mol x y z ix iy iz
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run 1000
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Setting up run ...
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WARNING: Inconsistent image flags (../domain.cpp:607)
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ATC: computing bond matrix ...........done
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Memory usage per processor = 22.5059 Mbytes
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Step Temp TotEng E_vdwl E_bond Pxx Pyy Pzz Lz
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0 0 27.418101 -4.9222297 32.340331 -6.4375188 -5.3652966 -8.8338595 13.08946
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ATC: computing bond matrix ...........done
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100 2.2145029 25.770666 -4.6618339 27.112327 1.4701161 2.16737 2.7891188 13.107872
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ATC: computing bond matrix ...........done
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200 1.6441119 24.285276 -4.6100702 26.430353 -0.2111306 0.11829479 -0.34968383 13.21971
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ATC: computing bond matrix ...........done
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300 1.2519109 23.218023 -4.7073226 26.048373 -0.90980473 -0.55453672 -1.175576 13.280803
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ATC: computing bond matrix ...........done
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400 1.0087196 22.413664 -4.8800967 25.781401 -0.94622376 -0.72705532 -0.96132435 13.209446
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ATC: computing bond matrix ...........done
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500 0.85508692 21.781946 -5.1146958 25.614623 -0.25867636 0.45882845 -1.5464988 13.067112
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ATC: computing bond matrix ...........done
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600 0.72896043 21.277404 -5.3122654 25.496749 -0.23318524 -0.79102184 -0.28592714 12.940731
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ATC: computing bond matrix ...........done
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700 0.63573201 20.877991 -5.4819279 25.406775 -0.22930105 0.17264694 -0.13977843 12.838254
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ATC: computing bond matrix ...........done
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800 0.54900117 20.560582 -5.6107452 25.348218 -0.40709766 -0.32952441 -0.39623019 12.765768
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ATC: computing bond matrix ...........done
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900 0.4864295 20.309827 -5.7089607 25.289491 0.18995702 -0.4389685 0.32204857 12.716563
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ATC: computing bond matrix ...........done
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1000 0.43059305 20.104384 -5.8079042 25.266707 -0.0082532778 0.34329484 0.20699648 12.673678
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Loop time of 2.37561 on 4 procs for 1000 steps with 2100 atoms
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Pair time (%) = 1.15772 (48.7335)
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Bond time (%) = 0.108688 (4.57518)
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Neigh time (%) = 0.317073 (13.347)
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Comm time (%) = 0.327571 (13.7889)
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Outpt time (%) = 0.0205073 (0.863244)
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Other time (%) = 0.444053 (18.6922)
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Nlocal: 525 ave 530 max 523 min
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Histogram: 2 1 0 0 0 0 0 0 0 1
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Nghost: 3067.75 ave 3080 max 3059 min
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Histogram: 2 0 0 0 0 1 0 0 0 1
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Neighs: 48006.5 ave 48692 max 47634 min
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Histogram: 1 1 1 0 0 0 0 0 0 1
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FullNghs: 96013 ave 97189 max 95320 min
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Histogram: 2 0 0 1 0 0 0 0 0 1
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Total # of neighbors = 384052
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Ave neighs/atom = 182.882
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Ave special neighs/atom = 13.3324
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Neighbor list builds = 28
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Dangerous builds = 0
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