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preach0519木虫 (小有名气)
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[求助]
关于lammps中expected floating point parameter in input 已有1人参与
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如题 想要重复文献中的计算但是报错ERROR: Expected floating point parameter in input script or data file (../pair_buck_long_coul_long.cpp:203) 请大家帮忙看一下这是什么问题啊？ # alsicao units metal boundary p p p atom_style atomic dimension 3 region box block 0 38.7320 0 38.7320 0 38.7320 create_box 4 box create_atoms 1 random 425 78913542 box create_atoms 2 random 908 87577830 box create_atoms 3 random 170 78686789 box create_atoms 4 random 2496 96789413 box mass 1 40.0798 #ca mass 2 28.0860 #si mass 3 26.9820 #al mass 4 15.9994 #o pair_style buck/long/coul/long cut long 10 pair_coeff 1 1 buck/long/coul/long 9684.976 1 1/3.448 pair_coeff 1 2 buck/long/coul/long 1362.401 1 1/4.492 pair_coeff 1 3 buck/long/coul/long 4879.785 1 1/3.448 pair_coeff 1 4 buck/long/coul/long 3718.745 1 1/3.448 pair_coeff 2 2 buck/long/coul/long 1.866e19 1 1/40.00 pair_coeff 2 3 buck/long/coul/long 2219.246 1 1/3.448 pair_coeff 2 4 buck/long/coul/long 223440.540 1 1/7.018 pair_coeff 3 3 buck/long/coul/long 2444.136 1 1/3.650 pair_coeff 3 4 buck/long/coul/long 1945.759 1 1/3.546 pair_coeff 4 4 buck/long/coul/long 15812.842 1 1/3.846 fix 1 all nvt temp 5000 5000 100 timestep 1 run 30000 fix 1 all nvt 5000 2000 100 drag 500 run 20000 fix 1 all nvt 2000 2000 100 run 30000 compute 3 all pe/atom compute 4 all ke/atom compute 5 coord/atom 3.0 dump 1 all custom 1 alsicao.lammpstrj id xs ys zs c_3 c_4 c_5 |
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9楼2015-05-11 14:20:55
preach0519
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log文件如下： LAMMPS (29 Aug 2014-ICMS) WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:88) using 1 OpenMP thread(s) per MPI task # alsicao units metal boundary p p p atom_style atomic dimension 3 region box block 0 38.7320 0 38.7320 0 38.7320 create_box 4 box Created orthogonal box = (0 0 0) to (38.732 38.732 38.732) 1 by 1 by 1 MPI processor grid create_atoms 1 random 425 78913542 box Created 425 atoms create_atoms 2 random 908 87577830 box Created 908 atoms create_atoms 3 random 170 78686789 box Created 170 atoms create_atoms 4 random 2496 96789413 box Created 2496 atoms mass 1 40.0798 #ca mass 2 28.0860 #si mass 3 26.9820 #al mass 4 15.9994 #o pair_style buck/long/coul/long cut long 10 pair_coeff 1 1 buck/long/coul/long 9684.976 1 1/3.448 ERROR: Expected floating point parameter in input script or data file (../pair_buck_long_coul_long.cpp:203) |
2楼2014-12-03 21:11:30
3楼2014-12-04 15:05:26
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4楼2015-05-01 19:41:51
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