| 查看: 2610 | 回复: 1 | ||
| 【悬赏金币】回答本帖问题，作者周三啊将赠送您 10 个金币 | ||
周三啊铁虫 (小有名气)
|
[求助]
Mismatched compute in variable formula 已有1人参与
|
|
|
各位大佬好，我在使用ILP势计算两层原子之间的势能，官网上说势能计算可以分为排斥和吸引两部分，并且可以单独访问，语句如下 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 但是我在计算时却出现ERROR: Variable ILP: Mismatched compute in variable formula (../variable.cpp:1580)的错误。希望大家可以解答一下，谢谢！！！！！！  我的脚本如下： # 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 |
回复此楼» 猜你喜欢
291求调剂
已经有7人回复
-
300求调剂
已经有8人回复
-
求调剂推荐
已经有7人回复
-
289 分105500药学专硕求调剂(找B区学校)
已经有4人回复
-
0854求调剂
已经有13人回复
-
初试324 中药学 一志愿天中医 求调剂
已经有3人回复
-
药学求调剂
已经有14人回复
-
327求调剂
已经有27人回复
-
急需调剂
已经有5人回复
-
271求调剂
已经有33人回复
zhizhuceyici
金虫 (初入文坛)
- 应助: 1 (幼儿园)
- 金币: 578.8
- 帖子: 16
- 在线: 41.9小时
- 虫号: 4078417
- 注册: 2015-09-17
- 性别: MM
- 专业: 固体力学
2楼2020-10-19 17:11:11
