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[求助]
LAMMPS模拟均聚物拉伸，采用dpd、srp、msrp方法得到的应力应变图都是趋近0，求指导 已有1人参与
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链长40，分子数3000，dpd方法的in文件 variable simname index nc10_c11000 units lj atom_style full boundary p p p special_bonds lj/coul 1 1 1 newton on on # save an extra atom type for bond particles read_data data.chain neighbor 2.0 bin neigh_modify every 10 check yes bond_style harmonic bond_coeff * 225.0 0.85 comm_modify vel yes # must use pair hybrid, since srp bond particles # do not interact with other atoms types pair_style dpd 1.0 1.0 373692 pair_coeff 1 1 60.0 4.5 1.0 thermo 1000 thermo_style custom step temp pe press atoms lx ly lz dump 1 all custom 10000 dump1.lammpstrj id type x y z fix 1 all nve timestep 0.01 run 200000 unfix 1 ##################################################### # Uniaxial Tensile Deformation run 0 variable tmp equal "lx" variable L0 equal ${tmp} variable strain equal "(lx - v_L0)/v_L0" variable p1 equal "v_strain" variable p2 equal "-pxx/10000*1.01325" variable p3 equal "-pyy/10000*1.01325" variable p4 equal "-pzz/10000*1.01325" variable p5 equal "lx" variable p6 equal "ly" variable p7 equal "lz" variable p8 equal "temp" fix 1 all npt temp 1 1 1 y 0 0 1000 z 0 0 1000 drag 2 fix 2 all deform 1 x erate 1e-5 units box remap x fix def1 all print 1000 "${p1} ${p2} ${p3} ${p4} ${p5} ${p6} ${p7} ${p8}" file ${simname}.def1.txt screen no dump 2 all custom 10000 dump2.lammpstrj id type x y z thermo_style custom step temp pxx pyy pzz lx ly lz thermo 1000 timestep 0.01 reset_timestep 0 run 500000 unfix 2 unfix def1 ------------------------------ srp方法的in文件如下 variable simname index nc10_c11000 units lj atom_style full boundary p p p special_bonds lj/coul 1 1 1 newton on on # save an extra atom type for bond particles read_data data.chain neighbor 2.0 bin neigh_modify every 10 check yes bond_style harmonic bond_coeff * 225.0 0.85 comm_modify vel yes # must use pair hybrid, since srp bond particles # do not interact with other atoms types pair_style hybrid dpd 1.0 1.0 373692 srp 0.8 1 mid pair_coeff 1 1 dpd 60.0 4.5 1.0 pair_coeff 1 2 none pair_coeff 2 2 srp 100.0 # auto normalization of thermo quantites is turned off by pair srp # just divide by natoms variable natoms equal count(all) variable nPotEng equal c_thermo_pe/v_natoms thermo 1000 thermo_style custom step temp pe v_nPotEng press atoms v_natoms lx ly lz dump 1 all custom 10000 dump1.lammpstrj id type x y z fix 1 all nve timestep 0.01 run 200000 unfix 1 ##################################################### # Uniaxial Tensile Deformation run 0 variable tmp equal "lx" variable L0 equal ${tmp} variable strain equal "(lx - v_L0)/v_L0" variable p1 equal "v_strain" variable p2 equal "-pxx/10000*1.01325" variable p3 equal "-pyy/10000*1.01325" variable p4 equal "-pzz/10000*1.01325" variable p5 equal "lx" variable p6 equal "ly" variable p7 equal "lz" variable p8 equal "temp" fix 1 all npt temp 1 1 1 y 0 0 1000 z 0 0 1000 drag 2 fix 2 all deform 1 x erate 1e-5 units box remap x fix def1 all print 1000 "${p1} ${p2} ${p3} ${p4} ${p5} ${p6} ${p7} ${p8}" file ${simname}.def1.txt screen no dump 2 all custom 10000 dump2.lammpstrj id type x y z thermo_style custom step temp pxx pyy pzz v_nPotEng v_natoms lx ly lz thermo 1000 timestep 0.01 reset_timestep 0 run 500000 unfix 2 unfix def1  40-dpd.jpg  40-srp.jpg  40-msrp.jpg  文献图.gif |
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