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骄傲的九零后银虫 (正式写手)
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[求助]
求助 lammps上DPD模拟计算
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各位虫友好，最近在lammps上，用DPD计算模拟聚合物相分离，总是出现ERROR: Fix mvv/dpd requires atom attribute vest (src/DPD-MESO/fix_mvv_dpd.cpp:66)这句话。这里的vest是什么意思啊，找了不少资料也没解决，在这里卡了好久了，哪位虫友遇到过啊，下面是我的in文件。 units lj dimension 3 boundary p p p timestep 0.005 ############## Atom and Bond Styles ############## atom_style full read_data Equil-2-5-80.data ############## Atom and Bond Styles ############## bond_style harmonic bond_coeff * 10.0 1.0 bond_coeff 4 100.0 1.0 bond_coeff 1 60.0 1.0 angle_style hybrid harmonic cosine angle_coeff 4 harmonic 1000 120 angle_coeff 1 cosine 1 angle_coeff 2 cosine 1 angle_coeff 3 cosine 1 angle_coeff 5 cosine 1 angle_coeff 6 cosine 1 angle_coeff 7 cosine 1 angle_coeff 8 cosine 1 angle_coeff 9 cosine 1 angle_coeff 10 cosine 1 ############## Groups and Fixes ############## #Set neighbor list radius to 10 neighbor 3 bin neigh_modify one 40000 neigh_modify page 400000 neigh_modify every 1 delay 0 check yes comm_modify vel yes # Fix beads of type 3 as rigid bodies group yellow type 3 4 fix 2 yellow rigid/small molecule langevin 1 1 0.5 456447 ############## Tem compute ############## group my type 1 2 5 region boundary block -24 28 -24 28 -28 24 compute mine my temp/region boundary ############## Output Settings ############## thermo 1000 thermo_style custom step temp time ebond eangle edihed pe ke etotal lx ly lz density ############## Minimization ################ velocity all create 1 34387 #minimize 1e-6 1e-6 1000 1000 #write_data min.data ############## Soft Equilibration ############## dump 1 all custom 1000 pe.lammpstrj id mass mol type xu yu zu dump_modify 1 flush yes ############## Pair Styles ############## # Soft potential for initial relaxation pair_style soft 2.5 pair_coeff * * 10 # Initial NvT equilibration fix 3 all nvt temp 1 1 0.5 run 100000 unfix 3 write_data SEquil-2-5-80.data ############## DPD Equilibration ################ pair_style hybrid dpd 1 1 34387 lj/cut 2.5 #pair_style dpd T cutoff seed #pair_style style args #lj/cut args = cutoff pair_coeff 1 1 dpd 25 4.5 pair_coeff 1 2 dpd 60 4.5 pair_coeff 1 3 dpd 60 4.5 pair_coeff 1 4 dpd 60 4.5 pair_coeff 1 5 dpd 60 4.5 pair_coeff 2 2 dpd 25 4.5 pair_coeff 2 3 dpd 80 4.5 pair_coeff 2 4 dpd 80 4.5 pair_coeff 2 5 dpd 25 4.5 pair_coeff 3 3 dpd 25 4.5 pair_coeff 3 4 dpd 25 4.5 pair_coeff 3 5 dpd 80 4.5 pair_coeff 4 4 dpd 25 4.5 pair_coeff 4 5 dpd 80 4.5 pair_coeff 5 5 dpd 25 4.5 pair_coeff 3 3 lj/cut 2 1.2 pair_coeff 4 4 lj/cut 2 1.2 fix 4 all langevin 1 1 0.5 12345 ####################################################################Deform to the density of 3 g/cm^3########### fix 11 all mvv/dpd 0.65 run 1000000 write_data deformed.data run 1000000 write_data 1deformed.data run 100000 unfix 11 write_data 2deformed.data |
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