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LAMMPS讲解30-初始密度很小使用npt弛豫如何防止出现PPPM错误（NaOH溶液例子）本例发布OPLSAA力场下的NaOH溶液的in和data文件，获取请加微信lmp_zhushou 只需要把一个长run打断成多个短run就可以避免出现PPPM错误，以下是NaOH溶液例子弛豫的例子 # ----------------- Init Section -----------------
units real atom_style full bond_style harmonic angle_style harmonic dihedral_style opls improper_style harmonic pair_style lj/cut/coul/long 11.0 11.0 pair_modify mix geometric special_bonds lj/coul 0.0 0.0 0.5 kspace_style pppm 0.0001
# ----------------- Atom Definition Section -----------------
read_data "system.data"
# ----------------- Settings Section -----------------
pair_coeff 1 1 0.1553 3.166 pair_coeff 2 2 0.0 2.058 pair_coeff 3 3 0.0005 4.07 pair_coeff 4 4 0.25 3.2 pair_coeff 5 5 0.0 0.0 bond_coeff 1 600.0 1.0 bond_coeff 2 553.0 0.945 angle_coeff 1 75.0 109.47 set type 3 charge 1.0 set type 4 charge -1.3 set type 5 charge 0.3
# ----------------- Run Section -----------------
timestep 1.0
velocity all create 500 372748 rot yes dist gaussian loop local thermo 1000 thermo_style custom step temp density thermo_modify flush yes
dump mydump all custom 10000 dump.lammpstrj id mol type mass x y z
fix fxnpt all npt temp 500 500 100.0 iso 100 100 1000
run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000 run 5000
write_data steady1.data write_restart steady1.restart
unfix fxnpt fix fxnpt all npt temp 300 300 100.0 iso 1 1 1000
run 100000
write_data steady.data write_restart steady.restart
感谢鲍路瑶老师的分享，内容来自于鲍老师分享出来的资料 如有需要添加微信：lmp_zhushou 进入微信群，帮助他人，共建社区 获取完整版lammps讲义可以加微信lmp_zhushou或加入QQ群994359511 |
