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 $deepmd_source_dir/source/build DeePMD-kit将在编译目录中生成一个名为USER-DEEPMD的模块。 如果需要低精度版本,运行m...
cd lammps/src cp -r ../../deepmd-kit/source/build/USER-DEEPMD/ . 将刚才生成的USER-DEEPMD文件夹拷至此处。 make yes-user-deepmd 若已有Intel编译器环境(建议使用较高版本的Intel编译器): make yes-user-intel make intel_cpu_intelmpi -j28 若无Intel环境,只有gcc和MPI: make mpi -j28 编译成功后...
A deep learning package for many-body potential energy representation and molecular dynamics - deepmd-kit/doc/third-party/lammps-command.md at paddle · deepmodeling/deepmd-kit
deepmd-kit doc third-party lammps.md onpaddle User selector All users DatepickerAll time Commit History Commits on Jan 25, 2023 assign type map for LAMMPS pair_style deepmd (#2267) njzjzauthoredJan 25, 2023 Verified b615a08 Commits on Nov 21, 2022 docs: fix spellings and grammars (#...
deepmodeling/dpdata 代码Issues2统计流水线 服务 我知道了,不再自动展开 加入Gitee 与超过 1200万 开发者一起发现、参与优秀开源项目,私有仓库也完全免费 :) 免费加入 已有帐号?立即登录 master 克隆/下载 git config --global user.name userName git config --global user.email userEmail ...
The DeePMD-kit module can be removed from the LAMMPS source code by make no-user-deepmd 1.4.1.2. With CMakeNow go into the LAMMPS directory and create a directory called build:mkdir -p lammps-stable_2Aug2023_update1/build/ cd lammps-stable_2Aug2023_update1/build/ Patch...
Wherernis the atomic position of nth atom,vnvelocity of the atom anddemdrnthe derivative of the atomic energy. In LAMMPS one can get the per-atom stress using the commandcentroid/stress/atom: computeIDgroup-IDcentroid/stress/atomNULLvirial ...
创建安装lammps-deepmd的虚拟环境,这里用的python3.6(我看lammps的python支持2.7和3.6,其它的python我不确定) >>conda activate lammps-7Aug19 >>make yes-kspace >>make yes-USER-DEEPMD >> make mpi -j8 最后不报错,说明基于DeepMD-lammps安装成功!
在搞定libdeepmd 的构建后,我们终于来到了最后一关:LAMMPS。 这里以今年 3 月发布的 LAMMPS stable_3Mar2020 为例。在寻常的安装中,我们需要把USER-DEEPMD文件夹拷进src目录下,这次也不例外,我们在build.sh的最开头便做了这件事: cp -r${PREFIX}/share/USER-DEEPMD src/ ...
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...