mirror of
https://github.com/Ponce/slackbuilds
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211 lines
10 KiB
Text
211 lines
10 KiB
Text
Table of contents
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1. HOW TO DISABLE NOT REQUIRED PACKAGES
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2. INTERDEPENDENT PACKAGES
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3. EXTERNAL PACKAGES
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4. LIST OF PACKAGES AND RELATED REQUIREMENTS
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5. PACKAGES NOT AVAILABLE
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6. NOTES
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1. HOW TO DISABLE NOT REQUIRED PACKAGES
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Almost all packages that are supported by your system and dependencies
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installed (autodetected) are enabled by default. You can disable those
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not required in three different ways:
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A. edit the code of the slackbuild
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for example, a package enabled by default has this condition:
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atc="" [ "${ATC:-no}" = "yes" ] && atc="-DPKG_ATC=yes "
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if you want to disable it you have to edit as following:
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atc="" [ "${ATC:-no}" = "yes" ] && atc="-DPKG_ATC=yes "
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B. remove the variables not required from the global $packages at line
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221. The script will not pass the related flags to cmake)
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for example, if you want to disable AMOEBA and ATC you have to
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remove the strings $amoeba and $atc from packages=$amoeba$asphere...
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C. pass to the script the related environment variable as following
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AMOEBA=no ATC=no ./lammps.SlackBuild
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2. INTERDEPENDENT PACKAGES
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The enabling of some packages require that also other packages are
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enabled. For example, the ATC package require also MANYBODY enabled.
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The script or cmake check if this condition is not respected, so all
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required additional packages will be enabled automatically
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3. EXTERNAL PACKAGES
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Various packages are build as bundled features that interface LAMMPS
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to third part software that it should already installed in your
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system. These deps are released with the official Slackware (fftw
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for example) or available in Slackbuilds.org. Some packages require
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the download of additional sources (listed in lammps.info). Please
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make sure to download all required extrafiles if the dependent
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package is enable. If you do not do this, the process will fail or
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starts the download during the compilation.
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4. LIST OF PACKAGES AND RELATED REQUIREMENTS
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For description of each package see the documentation on line at
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https://docs.lammps.org/Packages_list.html
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Dependencies available in the official Slackware are not reported.
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-----------------------------------------------------------------------
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PACKAGE ; ENV. VARIABLE ; ENABLED ALSO ; EXTERNAL DEPENDENCIES
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-----------------------------------------------------------------------
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AMOEBA ; AMOEBA ; ;
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ASPHERE ; ASPHERE ; ;
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ATC ; ATC ; MANYBODY ;
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AWPMD ; AWPMD ; ;
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BOCS ; BOCS ; ;
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BODY ; BODY ; ;
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BPM ; BPM ; ;
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BROWNIAN ; BROWNIAN ; ;
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CG-DNA ; CGDNA ; ASPHERE \
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MOLECULE ;
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CG-SPICA ; CGSPICA ; ;
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CLASS2 ; CLASS2 ; ;
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COLLOID ; COLLOID ; ;
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COLVARS ; COLVARS ; ;
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COMPRESS ; COMPRESS ; ;
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CORESHELL ; CORESHELL ; ;
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DIELECTRIC ; DIELECTRIC ; EXTRA-PAIR \
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KSPACE ;
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DIFFRACTION ; DIFFRACTION ; ;
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DIPOLE ; DIPOLE ; ;
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DPD-BASIC ; DPDBASIC ; ;
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DPD-MESO ; DPDMESO ; ;
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DPD-REACT ; DPDREACT ; ;
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DPD-SMOOTH ; DPDSMOOTH ; ;
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DRUDE ; DRUDE ; ;
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EFF ; EFF ; ;
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ELECTRODE ; ELECTRODE ; KSPACE ; OpenBLAS (optional)
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EXTRA-COMPUTE ; EXTRACOMPUTE ; ;
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EXTRA-DUMP ; EXTRADUMP ; ;
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EXTRA-FIX ; EXTRAFIX ; ;
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EXTRA-MOLECULE ; EXTRAMOLECULE ; ;
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EXTRA-PAIR ; EXTRAPAIR ; ;
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FEP ; FEP ; ;
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GPU ; GPU ; ; see NOTES
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GRANULAR ; GRANULAR ; ;
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H5MD ; H5MD ; ; hdf5 (needed)
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INTEL ; INTEL ; OPENMP ; see NOTES
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INTERLAYER ; INTERLAYER ; ;
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KOKKOS ; KOKKOS ; ; see NOTES
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KSPACE ; KSPACE ; ;
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LATBOLTZ ; LATBOLTZ ; ; see NOTES
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LEPTON ; LEPTON ; ;
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MACHDYN ; MACHDYN ; ;
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MANIFOLD ; MANIFOLD ; ;
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MANYBODY ; MANYBODY ; ;
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MC ; MC ; ;
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MDI ; MDI ; ; download extrasource
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MEAM ; MEAM ; ;
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MESONT ; MESONT ; MOLECULE ; download data file
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MGPT ; MGPT ; ;
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MISC ; MISC ; ;
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ML-HDNNP ; MLHDNNP ; ; download extrasource
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ML-IAP ; MLIAP ; ML-SNAP \
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PYTHON ; python3-numpy (needed)
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ML-PACE ; MLPACE ; ; download extrasource
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ML-POD ; MLPOD ; ;
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ML-RANN ; MLRANN ; ;
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ML-SNAP ; MLSNAP ; ;
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MOFFF ; MOFFF ; ;
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MOLECULE ; MOLECULE ; ;
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NETCDF ; NETCDF ; ; netcdf
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OPENMP ; OPENMP ; ; openmpi (needed) \
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(mpich not supported)
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OPT ; OPT ; ;
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ORIENT ; ORIENT ; ;
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PERI ; PERI ; ;
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PHONON ; PHONON ; KSPACE ;
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PLUMED ; PLUMED ; ; PLUMED
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POEMS ; POEMS ; ;
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PTM ; PTM ; ;
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PYTHON ; PYTHON ; ;
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QEQ ; QEQ ; ;
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QTB ; QTB ; ;
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REACTION ; REACTION ; ;
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REAXFF ; REAXFF ; ;
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REPLICA ; REPLICA ; ;
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RIGID ; RIGID ; ;
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SCAFACOS ; SCAFACOS ; ; scafacos
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SHOCK ; SHOCK ; ;
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SMTBQ ; SMTBQ ; ;
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SPH ; SPH ; ;
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SPIN ; SPIN ; ;
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SRD ; SRD ; ;
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TALLY ; TALLY ; ;
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UEF ; UEF ; ;
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YAFF ; YAFF ; ;
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-----------------------------------------------------------------------
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5. PACKAGES NOT AVAILABLE
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Some packages, available in the source, are not supported in this
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slackbuild for various reasons. These are:
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- ADIOS: requires a library not available in Slackware or SBo.
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- KIM: requires the download of extrasource during the compilation
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which cannot be prevented by a predownload.
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- ML-QUIP: the version for non-commercial uses can be downloaded only
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during the compilation. A preventive download is allowed
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only via git.
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- MOLFILE: this package supports the VMD plugin that is must be built
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and installed only by sources or packages downloaded after
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registration
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- MPIIO: this packages is unmantained and it should be enabled with
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caution
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- MSCG: requires the download of extrasource during the compilation or
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the installation in the system. This library is free and open
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source but the anonymous download is not permitted.
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- QMMM: requires a library that can be built and installed from source
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downloaded after registration
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- VORONOI: since the required dependency available in this repository
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can be build as static library, this package is not compatible
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when lammps is built enabling shared libraries, so support to
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it is disabled
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- VTK: not available at the moment because the build fails. It is
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possible that this is caused by the VTK built in my system: the
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issue is a conflict with the support of VTK to openmpi in my
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built. I have to make some tests to find the problem.
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6. NOTES
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The GPU package supports OpenCL, CUDA and HIP by setting the
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appropriate build configuration. See the documentation on line if you
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would extend the functionality of LAMMPS adapted to you hardware. This
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slackbuild sets a basic configuration build the package with OpenCL.
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LAMMPS can be build linking the system OpenCL or using a static
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internal OpenCL loader. To enable the build with the internal OpenCL
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you have to download the extrasource from the link indicated in
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lammps.info and pass the variable STATIC_OCL=yes to the slackbuild.
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The enabling of this package gives different results depending on the
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hardware/software configurations, so it is disabled by default because
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we have to apply additional settings to prevent the issues (build
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failures and segmentation faults). With a basic configuration I enabled
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it in a Slackware current with a an old Nvidia GPU and driver and
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using the system OpenCL (the bundled OpenCL gives segmentation fault).
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In other tests (Slackware 15 with older Nvidia GPU and driver,
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Slackware 32-bit in virtual machine) the build not works. You could
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passing GPU=yes (and eventually STATIC_OCL=yes) to the slackbuild to
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try if it works in your system with a basic configuration, but it is no
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guaranteed.
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The INTEL package takes advantage in build and runtime of an advanced
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configuration using Intel compilers and hardware it should work also
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with other with reduced performances. If detected, the build takes
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advantage of the parallelism (MPI and tbb, for example).
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KOKKOS is another package that enhances the functionality of LAMMPS
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taking advandage of the parallel computation. Since its build requires
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resources and a build with a single core seems very long, I set the
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enabling by default only for 64-bit architectures because I do not know
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how it can be useful in 32-bit systems.
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The LATBOLTZ package must be enabled only if LAMMPS is built with the
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support to MPI (openmpi or mpich). The script allows the enabling of
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LATBOLTZ if one of these dependencies are found in the system.
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By default, LAMMPS will be built with Python anyway, even if packages
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that require it will not be enabled. If you want disable the support
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to Python, you have to launch the slackbuild with
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PYTHON=no ./lammps.SlackBuild
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