Differences

This shows you the differences between two versions of the page.

--- technical:recipes:lammps [2025-11-04 11:39] – frey
+++ technical:recipes:lammps [2025-11-04 11:49] (current) – frey
@@ Line 198: / Line 198: @@
 <note tip>Once a version/variant of LAMMPS has been built and used for research work, it is generally //not a good idea to modify it//.  In those instances, create a completely new variant/version.</note>
-===== VALET package definition =====
+===== Activating LAMMPS packages =====
+Additional LAMMPS functionality exists in //packages// that need to be activated to be compiled into the software.  A list of packages can be displayed:
+<code bash>
+[PROMPT]$ cd "${LAMMPS_PREFIX}/src/src"
+[PROMPT]$ make ps
+Installed  NO: package ADIOS
+Installed  NO: package AMOEBA
+Installed  NO: package APIP
+Installed  NO: package ASPHERE
+   :
+Installed  NO: package VORONOI
+Installed  NO: package VTK
+Installed  NO: package YAFF
+</code>
+One helpful package is the [[https://docs.lammps.org/Speed_intel.html|INTEL]] package, which contains a variety of optimizations tailored to Intel processors.  On Caviness -- which is built with Intel processors -- the package is enabled prior to ''make'':
+<code bash>
+[PROMPT$ $ make yes-INTEL
+Installing package INTEL
+[PROMPT]$ make caviness
+</code>
+Hybrid parallelism can be enabled by activating the [[https://docs.lammps.org/Speed_omp.html|OPENMP]] package:
+<code bash>
+[PROMPT$ $ make yes-OPENMP
+Installing package OPENMP
+[PROMPT]$ make caviness
+</code>
+====== VALET package definition ======
 By installing the finished executable in the ''bin'' subdirectory, VALET can automatically find that directory and setup the shell environment accordingly.  A VALET //package definition file// is necessary to facilitate that.
@@ Line 249: / Line 284: @@
 </code>
-==== Using LAMMPS in jobs ====
+===== Using LAMMPS in jobs =====
 With the VALET package definition present, jobs can make use of LAMMPS by adding the appropriate version/variant: