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  • Install LAMMPS on Ubuntu With Optional Package (安装LAMMPS) - Xinfeei

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    Saran Ramachandran
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    This document provides instructions for installing LAMMPS molecular dynamics simulation software on Ubuntu with an optional ReaxFF package. It describes downloading LAMMPS, compiling the ReaxFF library, configuring LAMMPS to include ReaxFF, and building both serial and OpenMPI versions of LAMMPS. The serial version runs without MPI and the OpenMPI version allows parallel execution. Successful testing of examples with the serial and OpenMPI versions is also outlined.

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    Install LAMMPS on Ubuntu With Optional Package (安装LAMMPS) _ Xinfeei

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    This document provides instructions for installing LAMMPS molecular dynamics simulation software on Ubuntu with an optional ReaxFF package. It describes downloading LAMMPS, compiling the ReaxFF library, configuring LAMMPS to include ReaxFF, and building both serial and OpenMPI versions of LAMMPS. The serial version runs without MPI and the OpenMPI version allows parallel execution. Successful testing of examples with the serial and OpenMPI versions is also outlined.

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    142 views3 pages

    Install LAMMPS on Ubuntu With Optional Package (安装LAMMPS) - Xinfeei

    Uploaded by

    Saran Ramachandran
    This document provides instructions for installing LAMMPS molecular dynamics simulation software on Ubuntu with an optional ReaxFF package. It describes downloading LAMMPS, compiling the ReaxFF library, configuring LAMMPS to include ReaxFF, and building both serial and OpenMPI versions of LAMMPS. The serial version runs without MPI and the OpenMPI version allows parallel execution. Successful testing of examples with the serial and OpenMPI versions is also outlined.

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    © All Rights Reserved
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    of 3

    7/20/2016 InstallLAMMPSonUbuntuwithoptionalpackage(LAMMPS)|xinfeei

    xinfeei

    inbetweendreams

    Feeds: Posts Comments

    InstallLAMMPSonUbuntuwithoptionalpackage(
    LAMMPS)

    May27,2012byxinfeei

    TobuildtwoexecutableobjectivesforLAMMPSonUBUNTU

    (IvetriedtheseonbothUBUNTU11.xandUBUNTU12.x.theoptionalpackage,whichhereisreax,
    itmaybesamefortheotheroptionalpackages.onlyreaxmeampoemsandgpupackagesneed
    compiledbeforecompiletheLAMMPS.)

    (whenyouareinstallingtheUBUNTUrepositories,Theremayappeartherequirementofroot
    authority,pleaserefertosudosuorsudoicommandatthebeginningifitappearstheerrorthat
    askyoufortherootprivilege.oraddsudobeforeeachinstallationcommand.)

    thetwotargetedexecutableobjectivesisserialandopenmpi,serialisthesimplemethodtoexecute
    theinputscriptwithoutmpiandtw,andopenmpiexecutableobjectivecaninvokethempiand
    tw.Thecompilerofserialisg++,andforopenmpiitismpic++.

    thenbegin,rstopenterminal

    0)sudoaptgetupdate

    1)sudoaptgetinstallbuildessentialgfortran

    2)downloadlammpstarballfromocialwebsite

    3)extractthetarballletoafolder,mycommandsareasfollowing,

    cdDownloads

    cplammps14May12.tar.gz../

    cd..

    gunziplammps.tar.gz

    tarxvflammps14May12.tar

    4)thencompilethereaxlibrary,gotothereaxlibraryrst
    https://xinfeei.wordpress.com/2012/05/27/installlammpsonubuntuwithoptionalpackage%E5%AE%89%E8%A3%85lammps/ 1/3
    7/20/2016 InstallLAMMPSonUbuntuwithoptionalpackage(LAMMPS)|xinfeei

    4)thencompilethereaxlibrary,gotothereaxlibraryrst

    cdlammps14May12/lib/reax

    makefMakele.gfortran

    5)congurethereaxlibary

    lastcommandwillproduceseveralles,openoneofthemnamedasmakele.lammps,changethe
    reaxSYSLIB=lgfortran,theINCandPATHleftasblank.

    6)conguremakechoices,cdintosrcfolder

    cdlammps14May12/src(assumingyouarenowinhomefolder)

    makeyesreax

    makepackagestatus(checktherearefourpackagesareincludedmolecule,manybody,kspace,reax)

    FROMNOWON,ITHASTWOBRANCHESACCORDINGTOWHICHEXECUTABLEOBJECTIVE
    YOUNEED.

    (A)fortheserialobjetive

    1)cdintothesrc/stubsfolderoflammps

    cdlammps14May12/src/STUBS

    make

    andgobacktosrcfolder

    makeserial

    B)createaexecutableobjectivewithopenmpiundersrcfolder

    sudoaptgetinstallopenmpibinopenmpidoclibopenmpidev

    sudoaptgetinstalltw2twdev

    gotosrcfolder

    makeopenmpi

    itsdone,anditworks.

    9)thentesttheobjectives,

    cdlammps14May12/examples/reax

    ../../src/lmp_serial<in.reax.rdx

    or

    mpirunnp4../../src/lmp_openmpi<in.reax.rdx

    youwillseetheexamplessuccessfullygothrough.
    https://xinfeei.wordpress.com/2012/05/27/installlammpsonubuntuwithoptionalpackage%E5%AE%89%E8%A3%85lammps/ 2/3
    7/20/2016 InstallLAMMPSonUbuntuwithoptionalpackage(LAMMPS)|xinfeei

    youwillseetheexamplessuccessfullygothrough.

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