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- LAMMPS (9 Nov 2011)
- using 1 OpenMP thread(s) per MPI task
- # 2d LJ crack simulation
- suffix omp
- package omp 4
- reset 4 OpenMP thread(s) per MPI task
- dimension 2
- boundary s s p
- atom_style atomic
- neighbor 0.3 bin
- neigh_modify delay 5
- # create geometry
- lattice hex 0.93
- Lattice spacing in x,y,z = 1.11428 1.92998 1.11428
- region box block 0 100 0 40 -0.25 0.25
- create_box 5 box
- Created orthogonal box = (0 0 -0.278569) to (111.428 77.1994 0.278569)
- 2 by 1 by 1 MPI processor grid
- create_atoms 1 box
- Created 8141 atoms
- mass 1 1.0
- mass 2 1.0
- mass 3 1.0
- mass 4 1.0
- mass 5 1.0
- # LJ potentials
- pair_style lj/cut 2.5
- pair_coeff * * 1.0 1.0 2.5
- # define groups
- region 1 block INF INF INF 1.25 INF INF
- group lower region 1
- 302 atoms in group lower
- region 2 block INF INF 38.75 INF INF INF
- group upper region 2
- 302 atoms in group upper
- group boundary union lower upper
- 604 atoms in group boundary
- group mobile subtract all boundary
- 7537 atoms in group mobile
- region leftupper block INF 20 20 INF INF INF
- region leftlower block INF 20 INF 20 INF INF
- group leftupper region leftupper
- 841 atoms in group leftupper
- group leftlower region leftlower
- 841 atoms in group leftlower
- set group leftupper type 2
- 841 settings made for type
- set group leftlower type 3
- 841 settings made for type
- set group lower type 4
- 302 settings made for type
- set group upper type 5
- 302 settings made for type
- # initial velocities
- compute new mobile temp
- velocity mobile create 0.01 887723 temp new
- velocity upper set 0.0 0.3 0.0
- velocity mobile ramp vy 0.0 0.3 y 1.25 38.75 sum yes
- # fixes
- fix 1 all nve
- fix 2 boundary setforce NULL 0.0 0.0
- # run
- timestep 0.003
- thermo 200
- thermo_modify temp new
- WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:444)
- neigh_modify exclude type 2 3
- dump 1 all atom 500 dump.crack
- run 5000
- Memory usage per processor = 4.14191 Mbytes
- Step Temp E_pair E_mol TotEng Press Volume
- 0 0.065993465 -0.82409588 0 -0.76300673 0.031875309 8602.1883
- 200 0.064745252 -0.82274736 0 -0.76281367 -0.020063462 8638.484
- 400 0.067812244 -0.82555545 0 -0.76278268 -0.075979117 8707.7263
- 600 0.078034029 -0.8305041 0 -0.75826918 -0.050592471 8763.2825
- 800 0.080606303 -0.83157165 0 -0.75695562 -0.0065186427 8817.8896
- ERROR: Domain too large for neighbor bins (neighbor.cpp:1398)
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