插件模式则分别编译LAMMPS和插件,使用plugin load命令来加载DeePMD-kit的LAMMPS插件库。 一、内置模式 DeePMD-kit提供了用LAMMPS运行MD模拟的模块。为获得内置LAMMPS模块,首先需要编译DeePMD-kit: cd $deepmd_source_dir/source/build DeePMD-kit将在编译目录中生成一个名为USER-DEEPMD的模块。 如果需要低精度版本,运行m...
-DCMAKE_INSTALL_PREFIX后面是指定安装位置,安装前注意安装位置,别安装到系统环境里面去了,不然后期升级DeePMD-kit的版本都不好升级。 make && make install make lammps 这时候目录下会有一个USER-DEEPMD,将这个文件夹cp到lammps的src目录下。 Lammps编译 cp /xx/lammps-29Aug2024/lib/gpu vim Makefile.mpi 如...
>>conda create -n lammps-7Aug19 -c conda-forge python=3.6 创建安装lammps-deepmd的虚拟环境,这里用的python3.6(我看lammps的python支持2.7和3.6,其它的python我不确定) >>conda activate lammps-7Aug19 >>make yes-kspace >>make yes-USER-DEEPMD >> make mpi -j8 最后不报错,说明基于DeepMD-lammps安装成...
安装完成后,你需要验证DeepMD插件是否在LAMMPS中正确安装并可以正常使用。这通常涉及到编译LAMMPS并运行一个简单的测试案例来检查DeepMD插件是否正常工作。 bash cd lammps/src make yes-user-deepmd make lmp -in in.lammps 在这个例子中,in.lammps是一个包含LAMMPS输入脚本的文件,用于测试DeepMD插件的功能。 5. 寻...
make yes-kspacemake yes-user-deepmd 复制代码 2. 选择安装其它的包(如不需要，跳过此步)如：`make...
Here are 215 public repositories matching this topic... Language:All Sort:Most stars lammps/lammps Star2.3k Public development project of the LAMMPS MD software package simulationmolecular-dynamicslammpskokkos UpdatedJan 28, 2025 C++ deepmodeling/deepmd-kit ...
deepmd-kit doc third-party lammps.md onpaddle User selector All users DatepickerAll time Commit History Commits on Jan 25, 2023 assign type map for LAMMPS pair_style deepmd (#2267) njzjzauthoredJan 25, 2023 Verified b615a08 Commits on Nov 21, 2022 docs: fix spellings and grammars (#...
dpdata --version Supported packages dpdatais aimmed to support different kinds of atomistic packages: Atomistic machine learning packages, such asDeePMD-kit; Molecular dynamics packages, such asLAMMPSandGROMACS; Quantum chemistry packages, such asVASP,Gaussian, andABACUS; ...
cd $deepmd_source_dir/source/build make lammps DeePMD-kit will generate a module called USER-DEEPMD in the build directory, which supports either double or single float precision interface. Now download the LAMMPS code, and uncompress it. cd /some/workspace wget https://github.com/lammps/lamm...
Wherernis the atomic position of nth atom,vnvelocity of the atom anddemdrnthe derivative of the atomic energy. In LAMMPS one can get the per-atom stress using the commandcentroid/stress/atom: computeIDgroup-IDcentroid/stress/atomNULLvirial ...