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313838515铁杆木虫 (正式写手)
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[求助]
请问大牛，怎么分析出错信息 已有1人参与
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脚本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 pair_coeff * * ffield.reax.Fe_O_C_H Fe 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 1 all nve fix 2 boundary setforce 0.0 0.0 0.0 fix 3 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 run 20000 出错信息： 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 ERROR: Invalid pair style (../force.cpp:175) [ Last edited by 月只蓝 on 2014-6-12 at 13:39 ] |
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starlink
木虫 (正式写手)
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【答案】应助回帖
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感谢参与，应助指数 +1
月只蓝: 金币+1, 鼓励交流！ 2014-06-17 15:39:14
313838515: 金币+2, ★★★很有帮助, 谢谢 2014-06-17 16:21:46
感谢参与，应助指数 +1
月只蓝: 金币+1, 鼓励交流！ 2014-06-17 15:39:14
313838515: 金币+2, ★★★很有帮助, 谢谢 2014-06-17 16:21:46
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http://lammps.sandia.gov/doc/pair_reax.html 手册里面说reax势函数用的是real单位，如果你用其他单位，可能需要自己改势函数文件中的相关参数。 没用过reax，希望能帮到你。 |
2楼2014-06-11 20:59:16
