rsgrad程序基于Rust语言的VASP任务监测
rsgrad程序主要特色:DisplaytheTOTENandTOTENwithoutentropyinfoDisplaythenumberofSCFstepsDisplaymagneticmomentinfoDisplayTOTALFORCEinfo,includingaveragforceandmaximumforceDisplaythetimeusageofeachionicstepOutputthetrajectoryofrelaxationorMDSavetheviberationmodes
rsgrad程序安装:Clonethisrepo,andcdrsgradTorunalltests:cargotestTogetthebinay:cargobuildrelease,andthersgradisonrsgradtargetreleasersgrad
rsgrad程序主要功能:rsgrad0。2。5Ionizinggithub。comIonizingrsgradAtoolusedtotracktheVASPcalculationresult
USAGE:rsgradSUBCOMMAND
FLAGS:h,helpPrintshelpinformation
V,versionPrintsversioninformation
SUBCOMMANDS:helpPrintsthismessageorthehelpofthegivensubcommand(s)rlxTrackingrelaxationorMDprogresstrajOperationsaboutrelaxationMDtrajectoryvibTrackingvibrationinformation
rsgrad程序使用示例:。rsgradrlxoOUTCARmultipleionicsteps〔20220206T12:19:58ZINFOrsgrad::commands::rlx〕ParsingfileOUTCARmultipleionicstepsand。POSCARStepTOTENzeVLgdEFmaxSCFTimemMagmuB1253。618592。40。000142。45NoMag2253。610232。10。19281。31NoMag3253。616292。20。50171。34NoMag4253。589601。60。64981。44NoMag5253。643641。30。00171。29NoMag
https:github。comIonizingrsgrad