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周三啊鐵蟲 (小有名氣)
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[求助]
Mismatched compute in variable formula 已有1人參與
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各位大佬好，我在使用ILP勢計算兩層原子之間的勢能，官網(wǎng)上說勢能計算可以分為排斥和吸引兩部分，并且可以單獨訪問，語句如下 This pair style tallies a breakdown of the total interlayer potential energy into sub-categories, which can be accessed via the compute pair command as a vector of values of length 2. The 2 values correspond to the following sub-categories: E_vdW = vdW (attractive) energy E_Rep = Repulsive energy To print these quantities to the log file (with descriptive column headings) the following commands could be included in an input script: compute 0 all pair ilp/graphene/hbn variable Evdw equal c_0[1] variable Erep equal c_0[2] thermo_style custom step temp epair v_Erep v_Evdw 但是我在計算時卻出現(xiàn)ERROR: Variable ILP: Mismatched compute in variable formula (../variable.cpp:1580)的錯誤。希望大家可以解答一下，謝謝�。。。。�！  我的腳本如下： # Initialization units metal boundary p p p atom_style full processors * * 1 # domain decomposition over x and y # System and atom definition # we use 2 atom types so that inter- and intra-layer # interactions can be specified separately # read lammps data file read_data 3.2_.data mass 1 12.0107 # carbon mass (g/mole) | membrane mass 2 12.0107 # carbon mass (g/mole) | adsorbate # Separate atom groups group membrane type 1 group adsorbate type 2 ######################## Potential defition ######################## pair_style hybrid/overlay rebo ilp/graphene/hbn 16.0 #################################################################### pair_coeff * * rebo CH.airebo NULL C # chemical pair_coeff * * ilp/graphene/hbn BNCH.ILP C C # long range #################################################################### # Neighbor update settings neighbor 2.0 bin neigh_modify every 1 neigh_modify delay 0 neigh_modify check yes # calculate the COM variable adsxcom equal xcm(adsorbate,x) variable adsycom equal xcm(adsorbate,y) variable adszcom equal xcm(adsorbate,z) variable adsvxcom equal vcm(adsorbate,x) variable adsvycom equal vcm(adsorbate,y) variable adsvzcom equal vcm(adsorbate,z) #### Simulation settings #### timestep 0.001 velocity adsorbate create 300.0 12345 fix subf membrane setforce 0.0 0.0 0.0 fix thermostat all nve compute 0 all pair rebo compute 1 all pair ilp/graphene/hbn variable REBO equal c_0 variable ILP equal c_1 variable Evdw equal c_1[1] variable Erep equal c_1[2] ############################ # Output thermo 100 thermo_style custom step etotal pe ke v_REBO v_ILP v_Erep v_Evdw temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom thermo_modify line one format float %.10f thermo_modify flush yes norm no lost warn dump 1 all custom 100 traj.lammpstrj id mol type xu yu zu dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes ###### Run molecular dynamics ###### run 1000 |
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