| 查看: 1508 | 回复: 3 | ||
| 【悬赏金币】回答本帖问题，作者callen123将赠送您 10 个金币 | ||
callen123金虫 (小有名气)
|
[求助]
求助LAMMPS混合势函数设置 已有1人参与
|
|
|
我的体系是水溶液含ZnOTF2（Zn,C,H,O,N,S）分子的混合体系。 想用reaxff势函数描述ZnOTF2分子的CHONS元素，用文献报告的参数描述Zn2+，再用SPC描述H2O分子。但是运行报如下错误，感觉是pair_style错了： ------------- LAMMPS (23 Jun 2022 - Update 4) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Reading data file ... orthogonal box = (0 0 0) to (20 20 20) 4 by 4 by 4 MPI processor grid reading atoms ... 722 atoms read_data CPU = 0.074 seconds ERROR: Illegal pair_style command (src/REAXFF/pair_reaxff.cpp:187) Last command: pair_style hybrid/overlay reaxff lj/cut/coul/long 9.0 ------------- 输入in文件主要部分如下： # Initialization units real dimension 3 boundary p p p atom_style charge # Atom definition read_data ZnOTF2_H2O.data # Force field settings pair_style hybrid/overlay reaxff lj/cut/coul/long 9.0 # Mass and atom types mass 1 32.065 # S mass 2 15.9994 # O mass 3 12.0107 # C mass 4 1.00794 # H mass 5 65.409 # Zn mass 6 1.00794 # H mass 7 15.9994 # O # Define other masses and atom types as needed set type 1 charge 0 set type 2 charge 0 set type 3 charge 0 set type 4 charge 0 set type 5 charge 0 set type 6 charge 0.4238 set type 7 charge -0.8476 # Force field parameters for molecule pair_coeff * * reaxff_JPCA S O C H fix reax all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff # Define other pair coefficients as needed # Force field parameters for Zn2+ pair_coeff 5 5 lj/cut/coul/long 0.046 1.568 pair_coeff 5 2 lj/cut/coul/long 0.046 2.367 pair_coeff 5 6 lj/cut/coul/long 0.046 0.0 # Oxygen-Zinc interactions pair_coeff 5 7 lj/cut/coul/long 0.046 2.367 # Hydrogen-Zinc interactions # SPC Water model pair_coeff 7 7 lj/cut/coul/long 0.1553 3.166 #8=Ow，7=Hw pair_coeff 7 6 lj/cut/coul/long 0.0 0.0 pair_coeff 6 6 lj/cut/coul/long 0.0 0.0 pair_coeff 6 1 lj/cut/coul/long 0.0 0.0 pair_coeff 6 2 lj/cut/coul/long 0.0 0.0 pair_coeff 6 3 lj/cut/coul/long 0.0 0.0 pair_coeff 6 4 lj/cut/coul/long 0.0 0.0 pair_coeff 7 1 lj/cut/coul/long 0.0 0.0 pair_coeff 7 2 lj/cut/coul/long 0.0 0.0 pair_coeff 7 3 lj/cut/coul/long 0.0 0.0 pair_coeff 7 4 lj/cut/coul/long 0.0 0.0 请大神指点，非常感谢！ |
回复此楼» 猜你喜欢
版面费该交吗
已经有9人回复
-
体制内长辈说体制内绝大部分一辈子在底层，如同你们一样大部分普通教师忙且收入低
已经有13人回复
-
为什么中国大学工科教授们水了那么多所谓的顶会顶刊，但还是做不出宇树机器人？
已经有8人回复
-
面上可以超过30页吧？
已经有4人回复
-
“人文社科而论，许多学术研究还没有达到民国时期的水平”
已经有5人回复
-
什么是人一生最重要的？
已经有4人回复
-
今年春晚有几个节目很不错，点赞！
已经有12人回复
» 本主题相关商家推荐: (我也要在这里推广)
| SOS |
2楼2023-08-28 08:51:40
3楼2023-08-30 00:52:30
4楼2023-08-30 00:56:39