AutoNEP 阶段模板预览
这些文件会随任务包复制或参与生成，包含 GPUMD run.in、VASP INCAR、NEP 训练 nep.in、预测 run.in、machine.yaml 和执行脚本。
资源/调度配置config/machine.yaml
machine_name: "Local_Test_Env"
root_dir: "." # <--- 请修改这里为你的实际路径
paths:
# 必须填写入完整的绝对路径，确保 Python 无论在哪里执行都能找到它
gpumdkit: "gpumdkit.sh"
# 如果你的 nep 可执行文件也有特定路径，也可以放在这里
nep_exe: "nep"
# 脚本库位置
script_dir: "config/scripts"
executors:
# 1. 简单的本地命令 (如 NEP 训练)
nep_local:
type: "local"
cmd: "nep"
# 2. 复杂的本地脚本 (如 GPUMD)
gpumd:
type: "local"
cmd: "gpumd" # 对应 config/scripts/gpumd.sh
# 3. Slurm 提交测试 (VASP CPU)
vasp_gpu:
type: "local"
cmd: "mpirun -np 1 vasp_std"
执行脚本config/scripts/vasp_cpu.sh
GPUMD 预热template/00.md/preheat/run.in
potential ./nep.txt
time_step 1
# Stage 1: 预热阶段1 - 从100K升温到400K
# 使用npt_scr系综，提供稳定的压力控制，防止体积扩散
velocity 100
ensemble npt_scr 100 400 100 0 0 0 0 0 0 50 50 50 5 5 5 1000
dump_thermo 100
dump_exyz 1000
run 100000
# Stage 2: 预热阶段2 - 从400K升温到1000K
ensemble npt_scr 400 1000 100 0 0 0 0 0 0 50 50 50 5 5 5 1000
dump_thermo 10
dump_exyz 10000
run 100000
GPUMD 预热template/00.md/preheat/run_mpkk.in
potential ./nep.txt
velocity 100
ensemble npt_mttk temp 100 400 aniso 0 0
run 100000
ensemble npt_mttk temp 400 1000 aniso 0 0
dump_thermo 10
dump_exyz 10000
run 100000
GPUMD 预热template/00.md/preheat/run_scr.in
potential ./nep.txt
time_step 1
# Stage 1: 预热阶段1 - 从100K升温到400K
# 使用npt_scr系综，提供稳定的压力控制，防止体积扩散
velocity 100
ensemble npt_scr 100 400 100 0 0 0 0 0 0 50 50 50 5 5 5 1000
dump_thermo 100
dump_exyz 1000
run 100000
# Stage 2: 预热阶段2 - 从400K升温到1000K
ensemble npt_scr 400 1000 100 0 0 0 0 0 0 50 50 50 5 5 5 1000
dump_thermo 10
dump_exyz 10000
run 100000
GPUMD 生产template/00.md/production/run.in
potential ./nep.txt
time_step 1
# Production阶段 - 使用npt_scr系综，提供稳定的压力控制，防止体积扩散
# 温度范围：350K -> 900K
velocity 350
ensemble npt_scr 350 900 100 0 0 0 0 0 0 50 50 50 5 5 5 1000
dump_thermo 10
dump_exyz 100
run 500000
GPUMD 生产template/00.md/production/run_mpkk.in
potential ./nep.txt
velocity 350
ensemble npt_mttk temp 350 900 aniso 0 0
dump_thermo 10
dump_exyz 100
run 500000
GPUMD 生产template/00.md/production/run_scr.in
potential ./nep.txt
time_step 1
# Production阶段 - 使用npt_scr系综，提供稳定的压力控制，防止体积扩散
# 温度范围：350K -> 900K
velocity 350
ensemble npt_scr 350 900 100 0 0 0 0 0 0 50 50 50 5 5 5 1000
dump_thermo 10
dump_exyz 100
run 500000
VASP SCFtemplate/02.scf/INCAR
NSW = 0
PREC = Normal
SIGMA = 0.05
NELM = 100
LWAVE = .FALSE.
LCHARG = .FALSE.
KSPACING = 0.25
KGAMMA = .TRUE.
NEP 训练template/03.train/nep.in
type 3 Li Y Cl
zbl 2
cutoff 6 5
generation 100000
NEP 预测template/04.predict/run.in
potential ./nep.txt
time_step 1
# Stage 1: Heating (NPT) - 30 ps
velocity 300
ensemble npt_scr 300 {T} 100 0 0 0 0 0 0 50 50 50 5 5 5 1000
run 30000
# Stage 2: Equilibration (NPT) - 60 ps
ensemble npt_scr {T} {T} 100 0 0 0 0 0 0 50 50 50 5 5 5 1000
run 60000
# Stage 3: Production (NVT)
ensemble nvt_nhc {T} {T} 100
# MSD 设置: 10 * window * 20 = steps
compute_msd 10 {MSD_WINDOW} group 0 0
dump_thermo 1000
dump_exyz 5000
run {STEPS}