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313838515鐵桿木蟲 (正式寫手)
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請(qǐng)高手解答： in 文件 #3d friction dimension 3 boundary p s p units metal atom_style atomic neighbor 0.3 bin neigh_modify delay 5 #create geometry lattice diamond 3.65 region box block 0 10 0 10 0 10 create_box 2 box mass 1 55.85 mass 2 12.0 #atom region region lo-fixed block INF INF INF 1.1 INF INF region lo-slab block INF INF INF 7 INF INF region above-lo block INF INF INF 7 INF INF side out region hi-fixed block INF INF 1.1 INF INF INF region hi-slab block INF INF 7 INF INF INF region blow-hi block INF INF 7 INF INF INF side out #create 2 surfaces with asperities create_atoms 1 region lo-slab create_atoms 1 region hi-slab #potential parameters pair_style reax/c NULL pair_coeff * * ffield.reax.Fe_O_C_H Fe C fix 1 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c #define groups group lo region lo-slab group lo type 1 group hi region hi-slab group hi type 2 group lo-fixed region lo-fixed group hi-fixed region hi-fixed group boundary union lo-fixed hi-fixed group mobile subtract all boundary set group lo-fixed type 1 set group hi-fixed type 2 #initial velocities velocity hi set 1.0 0.0 0.0 sum yes #fix fix 2 all nve fix 3 boundary setforce 0.0 0.0 0.0 fix 4 boundary temp/rescale 200 0.0 0.0 0.02 1.0 #run timestep 0.0025 thermo 1000 dump 1 all xyz 10 dump.xyz #ump 2 all atom 500 dump.friction #dump 1 all image.*.jpg type zoom 1.6 1 pad 5 #dump_modify 1 pad 5 run 20000 出錯(cuò)信息： LAMMPS (13 May 2014-ICMS) WARNING: OMP_NUM_THREADS environment is not set. (../comm_brick.cpp:82) using 1 OpenMP thread(s) per MPI task #3d friction dimension 3 boundary p s p units metal atom_style atomic neighbor 0.3 bin neigh_modify delay 5 #create geometry lattice diamond 3.65 Lattice spacing in x,y,z = 3.65 3.65 3.65 region box block 0 10 0 10 0 10 create_box 2 box Created orthogonal box = (0 0 0) to (36.5 36.5 36.5) 1 by 1 by 1 MPI processor grid mass 1 55.85 mass 2 12.0 #atom region region lo-fixed block INF INF INF 1.1 INF INF region lo-slab block INF INF INF 7 INF INF region above-lo block INF INF INF 7 INF INF side out region hi-fixed block INF INF 1.1 INF INF INF region hi-slab block INF INF 7 INF INF INF region blow-hi block INF INF 7 INF INF INF side out #create 2 surfaces with asperities create_atoms 1 region lo-slab Created 5800 atoms create_atoms 1 region hi-slab Created 2600 atoms #potential parameters pair_style reax/c NULL pair_coeff * * ffield.reax.Fe_O_C_H Fe C fix 1 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c #define groups group lo region lo-slab 6000 atoms in group lo group lo type 1 8400 atoms in group lo group hi region hi-slab 2800 atoms in group hi group hi type 2 2800 atoms in group hi group lo-fixed region lo-fixed 1000 atoms in group lo-fixed group hi-fixed region hi-fixed 7400 atoms in group hi-fixed group boundary union lo-fixed hi-fixed 8400 atoms in group boundary group mobile subtract all boundary 0 atoms in group mobile set group lo-fixed type 1 1000 settings made for type set group hi-fixed type 2 7400 settings made for type #initial velocities velocity hi set 1.0 0.0 0.0 sum yes #fix fix 2 all nve fix 3 boundary setforce 0.0 0.0 0.0 fix 4 boundary temp/rescale 200 0.0 0.0 0.02 1.0 #run timestep 0.0025 thermo 1000 dump 1 all xyz 10 dump.xyz #ump 2 all atom 500 dump.friction #dump 1 all image.*.jpg type zoom 1.6 1 pad 5 #dump_modify 1 pad 5 run 20000 ERROR: Pair reax/c requires atom attribute q (../pair_reax_c.cpp:333) |
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