rsgrad程序基于Rust语言的VASP任务监测
rsgrad程序主要特色:Display the TOTEN and TOTEN without entropy infoDisplay the number of SCF stepsDisplay magnetic moment infoDisplay TOTAL-FORCE info, including averag force and maximum forceDisplay the time usage of each ionic stepOutput the trajectory of relaxation or MDSave the viberation modes
rsgrad程序安装:Clone this repo, and cd rsgradTo run all tests: cargo testTo get the binay: cargo build --release, and the rsgrad is on rsgrad/target/release/rsgrad
rsgrad程序主要功能:rsgrad 0.2.5@Ionizing github.com/Ionizing/rsgradA tool used to track the VASP calculation result
USAGE: rsgrad
FLAGS: -h, --help Prints help information
-V, --version Prints version information
SUBCOMMANDS: help Prints this message or the help of the given subcommand(s) rlx Tracking relaxation or MD progress traj Operations about relaxation/MD trajectory vib Tracking vibration information
rsgrad程序使用示例:./rsgrad rlx -o OUTCAR_multiple_ionic_steps[2022-02-06T12:19:58Z INFO rsgrad::commands::rlx] Parsing file "OUTCAR_multiple_ionic_steps" and "./POSCAR" #Step TOTEN_z/eV LgdE Fmax #SCF Time/m Mag/muB 1 -253.61859 2.4 0.000 14 2.45 NoMag 2 -253.61023 -2.1 0.192 8 1.31 NoMag 3 -253.61629 -2.2 0.501 7 1.34 NoMag 4 -253.58960 -1.6 0.649 8 1.44 NoMag 5 -253.64364 -1.3 0.001 7 1.29 NoMag
https://github.com/Ionizing/rsgrad