cd /workspace/cp2k-2025.1/
cp2k.ssmp test.inp |tee test.out
cd /workspace/lammps-29Aug2024/examples/deposit
mpirun --allow-run-as-root -n 2 /workspace/lammps-29Aug2024/src/lmp_mpi < in.deposit.atom
dp test --help
由于上面已经安装了lammps,所以dp只安装了[gpu],如果需要lmp命令,可按需安装。安装指令如下
pip install deepmd-kit[gpu,lmp,ipi]