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callen123金蟲 (小有名氣)
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[求助]
求助LAMMPS混合勢(shì)函數(shù)設(shè)置 已有1人參與
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我的體系是水溶液含ZnOTF2（Zn,C,H,O,N,S）分子的混合體系。 想用reaxff勢(shì)函數(shù)描述ZnOTF2分子的CHONS元素，用文獻(xiàn)報(bào)告的參數(shù)描述Zn2+，再用SPC描述H2O分子。但是運(yùn)行報(bào)如下錯(cuò)誤，感覺(jué)是pair_style錯(cuò)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 ------------- 輸入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 請(qǐng)大神指點(diǎn)，非常感謝！ |
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