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标题: 求助2023年版本lammps遇到的问题：Aborted /opt/deepmd-kit-2.1.5... [打印本页]

作者
Author: 懒洋洋喜洋洋 时间: 2026-3-18 20:11
标题: 求助2023年版本lammps遇到的问题：Aborted /opt/deepmd-kit-2.1.5...
(/opt/deepmd-kit-2.1.5) root@bohrium-428977-1422256:/personal/test/tables_with_force# lmp -in in.relax -log log.lammps
LAMMPS (23 Jun 2022 - Update 1)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
Loaded 1 plugins from /opt/deepmd-kit-2.1.5/lib/deepmd_lmp
Loaded 1 plugins from /opt/deepmd-kit-2.1.5/lib/deepmd_lmp
Reading data file ...
  triclinic box = (0 0 0) to (40.7534 41.2052 41.623648) with tilt (2.5230908e-15 -7.00933 3.0137964e-15)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  6144 atoms
  read_data CPU = 0.013 seconds
Changing box ...
/opt/deepmd-kit-2.1.5/bin/lmp: line 11: 229 Aborted                /opt/deepmd-kit-2.1.5/bin/_lmp "$@"
求助这是控制台运行的报错。我的体系为HZO t po! m相，我先在vasp进行原子间相互作用tab表计算。然后现在开始准备跑lammps，在borium平台的2023版镜像lammps跑。需要进行与zbl势拼接，以下是我的弛豫文件：lammps
# ---------- 初始化 ----------
units          metal
boundary       p p p
atom_style    atomic
neighbor       2.0 bin
neigh_modify every 5 delay 0 check yes

# ---------- 读取结构 ----------
read_data    HZO_m.data

# ---------- 原子质量（与 data 文件一致） ----------
mass 1 15.999 # O
mass 2 91.224 # Zr
mass 3 178.49 # Hf

# ---------- 势函数设置 ----------
pair_style    hybrid/overlay table linear 1000 zbl 0.5 2.5

# ---------- 表格势（按 data 文件类型顺序） ----------
pair_coeff 1 1 table OO.table OO 4.15 # O-O
pair_coeff 2 2 table ZrZr.table ZrZr 4.15 # Zr-Zr
pair_coeff 3 3 table HfHf.table HfHf 4.15 # Hf-Hf
pair_coeff 1 2 table ZrO.table  ZrO  4.15 # O-Zr
pair_coeff 1 3 table HfO.table  HfO  4.15 # O-Hf
pair_coeff 2 3 table HfZr.table HfZr 4.15 # Zr-Hf

# ZBL 短程势（原子序数：O=8, Zr=40, Hf=72）
pair_coeff 1 1 zbl 8 8 0.5 2.5
pair_coeff 2 2 zbl 40 40 0.5 2.5
pair_coeff 3 3 zbl 72 72 0.5 2.5
pair_coeff 1 2 zbl 8  40 0.5 2.5
pair_coeff 1 3 zbl 8  72 0.5 2.5
pair_coeff 2 3 zbl 40 72 0.5 2.5

# ---------- 能量最小化 ----------
min_style    cg
minimize       1e-10 1e-10 10000 10000
write_data    hzo_M_min.data

# ---------- NPT 弛豫 (300 K, 0 bar) ----------
reset_timestep  0
timestep       0.001

velocity       all create 300.0 12345 mom yes rot yes

fix          1 all npt temp 300.0 300.0 0.1 iso 0.0 0.0 1.0
thermo       1000
thermo_style custom step temp pe ke press vol lx ly lz
run          100
unfix          1

write_data    hzo_M_equil.data
print "Relaxation completed."

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