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×öÒ»¸ö½ðÊôÓлú²ÄÁϵÄѹËõÎÊÌ⣬µ«ÊÇÀÏÊdzöÏÖÎÊÌ⣺Cannot use fix npt and fix deform on same component of stress tensor ÇëÎÊÓдóÉñÄܸøµã½¨ÒéÂÏÂÃæÊÇinÎļþ£º # MOF5_ReaxFF.in units real boundary p p p atom_style charge dimension 3 read_data MOF5_Unitcell_ReaxFF.data pair_style reax/c NULL pair_coeff * * ffield.reax Zn O C H fix 1 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c neighbor 0.5 bin neigh_modify every 5 check yes timestep 1 # define strain variable tmp equal "lz" variable L0 equal ${tmp} variable strain equal "(lz - v_L0)/v_L0" # define volume variable volume equal 26.98333*26.98333*26.98333 min_style sd minimize 1.0e-10 1.0e-10 1000 1000 velocity all create 300 12345 mom yes rot no fix 2 all npt temp 300 300 0.1 iso 0 0 0.1 thermo_style custom step temp etotal press thermo 0 run 50000 fix compression all deform 1000 z erate -3.0e-6 remap x fix 2 all npt temp 300 300 0.1 iso 0 0 0.1 compute stress all stress/atom NULL compute stressx all reduce sum c_stress[1] compute stressy all reduce sum c_stress[2] compute stressz all reduce sum c_stress[3] variable p1 equal "(c_stressx+c_stressy+c_stressz)/(3*volume*9869)" variable p2 equal "c_stressx/v_volume/9869" variable p3 equal "c_stressy/v_volume/9869" variable p4 equal "c_stressz/v_volume/9869" variable st equal "step" variable p0 equal "v_strain" fix def1 all print 1000 "${st} ${p0} ${p1} ${p2} ${p3} ${p4} " file [001]compression.txt screen no dump 1 all custom 1000 dump.dat id x y z thermo_style custom step temp etotal thermo 1000 run 100000 |
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