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LAMMPS: Difference between revisions
update advice on enabled packages
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The reason there are different modules for the same release is the difference in the ''packages'' included. Recent versions of LAMMPS contain about 60 different packages that can be enabled or disabled when compiling the program. Not all packages can be enabled in a single executable. All [https://lammps.sandia.gov/doc/Packages.html packages] are documented on the official web page. | The reason there are different modules for the same release is the difference in the ''packages'' included. Recent versions of LAMMPS contain about 60 different packages that can be enabled or disabled when compiling the program. Not all packages can be enabled in a single executable. All [https://lammps.sandia.gov/doc/Packages.html packages] are documented on the official web page. If your simulation does not work with one module, it may be related to the fact that a necessary package was not included. | ||
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For | For some LAMMPS modules we provide a file <code>list-packages.txt</code> listing the enabled ("Supported") and disabled ("Not Supported") packages. Once you have loaded a particular module, run <code>cat ${EBROOTLAMMPS}/list-packages.txt</code> to see the contents. | ||
< | If <code>list-packages.txt</code> is not found, you may be able to determine which packages are available by examining the EasyBuild recipe file, <code>$EBROOTLAMMPS/easybuild/LAMMPS*.eb</code>. The list of enabled packages will appear in the block labelled <code>general_packages</code>. | ||
= Example of input file = <!--T:23--> | = Example of input file = <!--T:23--> | ||