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[求助]
用reaxff ，请大神帮忙看下我失败的in和control文件 已有1人参与
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in.file 如下 =========================================== boundary p p s units real atom_style charge #neighbor 2 bin #neigh_modify every 10 delay 0 check no read_data data.input pair_style reax/c lmp_control pair_modify mix arithmetic pair_coeff * * ffield Ti O C H fix 1 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c fix 2 all nvt temp 10.0 10.0 100.0 min_style cg minimize 0.0 1.0e-8 1000 100000 #stopping tolerance for energy,force #max iterations,max number of force/energy evaluations #thermo 1000 # output thermodynamics every N timesteps #thermo_style multi write_restart restart.md clear boundary p p s units real atom_style charge neighbor 2 bin neigh_modify every 1 delay 0 check no read_restart restart.md pair_style reax/c lmp_control pair_modify mix arithmetic pair_coeff * * ffield Ti O C H fix 1 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c fix 2 all nvt temp 10.0 100.0 100.0 #group Atom_fix id 1:312 #fix 3 Atom_fix setforce 0.0 0.0 0.0 group Ti type 1 fix 4 Ti setforce 0.0 0.0 0.0 timestep 1 thermo 10000 thermo_style multi fix walls all wall/reflect zlo EDGE zhi EDGE run 10000 unfix 2 fix 2 all nvt temp 100.0 100.0 100.0 dump 1 all xyz 1000 construction.xyz dump_modify 1 element Ti O C H dump_modify 1 sort id compute 3 all msd fix msd all ave/time 1 5 1000 c_3 file dump mode vector run 1000000 ================================================ control.file 如下 ========================================== simulation_name CHO_example ! output files will carry this name + their specific ext tabulate_long_range 1000 ! denotes the granularity of long range tabulation, 0 means no tabulation energy_update_freq 1 nbrhood_cutoff 1.5 ! near neighbors cutoff for bond calculations in A hbond_cutoff 6.0 ! cutoff distance for hydrogen bond interactions bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs thb_cutoff 0.001 ! cutoff value for three body interactions write_freq 1 ! write trajectory after so many steps traj_title CHO ! (no white spaces) atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file atom_forces 1 ! 0: basic atom format, 1: print force on each atom in the trajectory file atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file ================================================= 我计划让体系运行100W步，但是每次只能运行至80W步左右，这个问题一直困惑着我，按理说MD应该可以一直运行下去才对啊。。。 跪求大神解惑啊啊啊啊啊  |
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chenkunkun
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tang_wei
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