From 9837193dd48d1e7dca4fe92417ed2f1ffda2cebe Mon Sep 17 00:00:00 2001
From: Anthony Agelastos <amagela@sandia.gov>
Date: Sun, 15 Feb 2026 20:58:41 -0700
Subject: [PATCH 01/23] Added script to clone LAMMPS

---
 docs/32_lammpsACE/lammps_clone.sh | 4 ++++
 1 file changed, 4 insertions(+)
 create mode 100755 docs/32_lammpsACE/lammps_clone.sh

diff --git a/docs/32_lammpsACE/lammps_clone.sh b/docs/32_lammpsACE/lammps_clone.sh
new file mode 100755
index 0000000..b4879a8
--- /dev/null
+++ b/docs/32_lammpsACE/lammps_clone.sh
@@ -0,0 +1,4 @@
+#!/bin/sh
+git clone git@github.com:lammps/lammps.git
+cd lammps
+git checkout a51f9ba0e719be544293987bb3cbd9939f1b01ee

From 21e7043573f65ca3542a8eab1ae1823ff97a219b Mon Sep 17 00:00:00 2001
From: Anthony Agelastos <amagela@sandia.gov>
Date: Sun, 15 Feb 2026 21:00:17 -0700
Subject: [PATCH 02/23] Added LAMMPS documentation through cloning.

---
 docs/32_lammpsACE/lammpsACE.rst | 74 ++++++++++++++++++++++++++++++++-
 1 file changed, 73 insertions(+), 1 deletion(-)

diff --git a/docs/32_lammpsACE/lammpsACE.rst b/docs/32_lammpsACE/lammpsACE.rst
index f398eb7..9b37f20 100644
--- a/docs/32_lammpsACE/lammpsACE.rst
+++ b/docs/32_lammpsACE/lammpsACE.rst
@@ -2,16 +2,77 @@
 LAMMPS ACE
 **********
 
-https://docs.lammps.org/pair_pace.html
+.. note::
+   The documentation herein needs to be updated for current
+   performance.
+
+This is the documentation for the benchmark [LAMMPS]_. The content
+herein was created by the following authors (in alphabetical order).
+
+- `Anthony M. Agelastos <mailto:amagela@sandia.gov>`_
+- `Stan Moore <mailto:stamoor@sandia.gov>`_
+
+This material is based upon work supported by the Sandia National
+Laboratories (SNL), a multimission laboratory managed and operated by
+National Technology and Engineering Solutions of Sandia under the
+U.S. Department of Energy's National Nuclear Security Administration
+under contract DE-NA0003525. Content herein considered unclassified
+with unlimited distribution under SAND2023-01070O.
 
 
 Purpose
 =======
 
+Heavily pulled from their [lammps-site]_:
+
+   LAMMPS is a classical molecular dynamics code with a focus on
+   materials modeling. It's an acronym for Large-scale
+   Atomic/Molecular Massively Parallel Simulator. LAMMPS has
+   potentials for solid-state materials (metals, semiconductors) and
+   soft matter (biomolecules, polymers) and coarse-grained or
+   mesoscopic systems. It can be used to model atoms or, more
+   generically, as a parallel particle simulator at the atomic, meso,
+   or continuum scale. LAMMPS runs on single processors or in parallel
+   using message-passing techniques and a spatial-decomposition of the
+   simulation domain. Many of its models have versions that provide
+   accelerated performance on CPUs, GPUs, and Intel Xeon Phis. The
+   code is designed to be easy to modify or extend with new
+   functionality.
+
 
 Characteristics
 ===============
 
+The goal is to utilize the specified version of LAMMPS (see
+:ref:`LAMMPSApplicationVersion`) that runs the benchmark problem (see
+:ref:`LAMMPSProblem`) correctly (see :ref:`LAMMPSCorrectness` if
+changes are made to LAMMPS).
+
+
+.. _LAMMPSApplicationVersion:
+
+Application Version
+-------------------
+
+The command to clone is provided below.
+
+.. literalinclude:: lammps_clone.sh
+   :language: sh
+   :lines: 2-
+
+.. note::
+   The Git SHA will be updated with a tag soon.
+
+The script to clone can be downloaded from :download:`lammps_clone.sh
+<lammps_clone.sh>`. It can also be executed in place to clone into
+``docs/32_lammpsACE/lammps``.
+ 
+.. code-block:: bash
+
+   cd docs/32_lammpsACE
+   ./lammps_clone.sh
+
+
 Problems
 --------
 
@@ -54,3 +115,14 @@ Weak Scaling on El Capitan
 
 References
 ==========
+
+.. [LAMMPS] LAMMPS - a flexible simulation tool for particle-based
+            materials modeling at the atomic, meso, and continuum scales,
+            A. P. Thompson, H. M. Aktulga, R. Berger, D. S. Bolintineanu,
+            W. M. Brown, P. S. Crozier, P. J. in't Veld, A. Kohlmeyer,
+            S. G. Moore, T. D. Nguyen, R. Shan, M. J. Stevens, J. Tranchida,
+            C. Trott, S. J. Plimpton, Comp Phys Comm, 271 (2022) 10817.
+.. [lammps-site] LAMMPS Developers, 'LAMMPS Molecular Dynamics Simulator', 2026.
+                 [Online]. Available: https://lammps.org. [Accessed: 15- Feb- 2026]
+
+.. https://docs.lammps.org/pair_pace.html

From e0be63f061c9379bc3afff21213b588fc8fea923 Mon Sep 17 00:00:00 2001
From: Anthony Agelastos <amagela@sandia.gov>
Date: Mon, 16 Feb 2026 15:13:55 -0700
Subject: [PATCH 03/23] Ignore some LAMMPS items to make life easier

---
 .gitignore | 11 +++++++++++
 1 file changed, 11 insertions(+)

diff --git a/.gitignore b/.gitignore
index a8069db..eb9e77c 100644
--- a/.gitignore
+++ b/.gitignore
@@ -43,6 +43,17 @@ output.log
 
 lisp
 
+# LAMMPS
+docs/32_lammpsACE/lammps
+docs/32_lammpsACE/kokkos-tools
+docs/32_lammpsACE/lammps_build.log
+docs/32_lammpsACE/kokkos_tools_build.log
+docs/32_lammpsACE/templatedir/kokkos_tools_env_elcapitan.sh
+docs/32_lammpsACE/templatedir/Cu-PBE-core-rep.ace
+docs/32_lammpsACE/templatedir/lammps_env_elcapitan.sh
+docs/32_lammpsACE/templatedir/lammps
+docs/32_lammpsACE/check*
+
 \#*#
 .[#]*[#]
 

From e5299709d1c151bf07560546168335c6ff446c20 Mon Sep 17 00:00:00 2001
From: Anthony Agelastos <amagela@sandia.gov>
Date: Mon, 16 Feb 2026 15:14:23 -0700
Subject: [PATCH 04/23] Added LAMMPS build script

---
 docs/32_lammpsACE/lammps_build_elcapitan.sh | 56 +++++++++++++++++++++
 1 file changed, 56 insertions(+)
 create mode 100755 docs/32_lammpsACE/lammps_build_elcapitan.sh

diff --git a/docs/32_lammpsACE/lammps_build_elcapitan.sh b/docs/32_lammpsACE/lammps_build_elcapitan.sh
new file mode 100755
index 0000000..30fd4f5
--- /dev/null
+++ b/docs/32_lammpsACE/lammps_build_elcapitan.sh
@@ -0,0 +1,56 @@
+#!/usr/bin/env bash
+
+# set top-level script parameters
+umask 022
+set -e
+set -x
+
+# create vars for common directories and files
+dir_root="`git rev-parse --show-toplevel`"
+dir_pwd="` pwd -P `"
+dir_src="${dir_pwd}/lammps"
+dir_build="${dir_pwd}/lammps/_build"
+file_log="${dir_pwd}/lammps_build.log"
+
+# redirect STDOUT and STDERR through tee
+exec &> >(tee >(ts '[%Y-%m-%d %H:%M:%S]' > "${file_log}"))
+
+# let's turn on verbosity now
+set -v
+
+# output for posterity
+hostname
+uptime
+lscpu
+
+# clean and reset source
+pushd "${dir_src}"
+git clean -fdx
+git reset --hard
+popd
+
+# create build directory
+test -d "${dir_build}" && rm -rf "${dir_build}"
+mkdir -p "${dir_build}"
+
+# build
+#   list current environment
+module list
+#   alter environment
+. lammps_env_elcapitan.sh
+#   list current environment
+module list
+pushd "${dir_build}"
+cmake \
+    -C ../cmake/presets/elcapitan_kokkos.cmake \
+    -DPKG_ML-PACE=on \
+    -DBUILD_MPI=on \
+    -D CMAKE_BUILD_TYPE=Release \
+    ../cmake
+/usr/bin/time --verbose -- \
+    nice -n 1 \
+        gmake -j 64
+popd
+
+# gracefully exit
+exit 0

From be0a7294925fc0d9cfacd78883a3ffa41bcd5f62 Mon Sep 17 00:00:00 2001
From: Anthony Agelastos <amagela@sandia.gov>
Date: Mon, 16 Feb 2026 15:14:44 -0700
Subject: [PATCH 05/23] Added LAMMPS environment file for El Capitan

---
 docs/32_lammpsACE/lammps_env_elcapitan.sh | 28 +++++++++++++++++++++++
 1 file changed, 28 insertions(+)
 create mode 100644 docs/32_lammpsACE/lammps_env_elcapitan.sh

diff --git a/docs/32_lammpsACE/lammps_env_elcapitan.sh b/docs/32_lammpsACE/lammps_env_elcapitan.sh
new file mode 100644
index 0000000..5dad5e9
--- /dev/null
+++ b/docs/32_lammpsACE/lammps_env_elcapitan.sh
@@ -0,0 +1,28 @@
+#!/bin/bash
+
+module load craype-accel-amd-gfx942
+module load PrgEnv-cray
+module load rocm/6.2.1
+module load python
+
+export LD_LIBRARY_PATH=${CRAY_LD_LIBRARY_PATH}:${LD_LIBRARY_PATH}
+
+export MPICH_GPU_SUPPORT_ENABLED=1
+export MPICH_OFI_NIC_POLICY=GPU
+
+### FIXME ### Need a system wide install of libfabric from SHS 11 (or newer)
+export LD_LIBRARY_PATH=/usr/workspace/wsb/accept/packages-2024/SHS11_lib:${LD_LIBRARY_PATH}
+
+export HIP_PATH=`hipconfig -p`
+export LD_LIBRARY_PATH=${HIP_PATH}/lib:${LD_LIBRARY_PATH}
+
+### Tell libfabric to only look for the ROCm runtime, not cuda, etc.
+export FI_HMEM="rocr"
+
+# Have malloc() calls use huge pages
+export HUGETLB_MORECORE=yes
+
+# restrict libhugetlbfs to be enabled for these executables only:
+export HUGETLB_RESTRICT_EXE="defrag:lmp"
+
+export HSA_XNACK=1

From 5b911cfbc2e37479bda1badac569bbc7e3fe1d91 Mon Sep 17 00:00:00 2001
From: Anthony Agelastos <amagela@sandia.gov>
Date: Mon, 16 Feb 2026 15:15:08 -0700
Subject: [PATCH 06/23] Added scripts to clone and build Kokkos Tools for
 LAMMPS

---
 .../kokkos_tools_build_elcapitan.sh           | 50 +++++++++++++++++++
 docs/32_lammpsACE/kokkos_tools_clone.sh       |  2 +
 .../kokkos_tools_env_elcapitan.sh             |  4 ++
 3 files changed, 56 insertions(+)
 create mode 100755 docs/32_lammpsACE/kokkos_tools_build_elcapitan.sh
 create mode 100755 docs/32_lammpsACE/kokkos_tools_clone.sh
 create mode 100644 docs/32_lammpsACE/kokkos_tools_env_elcapitan.sh

diff --git a/docs/32_lammpsACE/kokkos_tools_build_elcapitan.sh b/docs/32_lammpsACE/kokkos_tools_build_elcapitan.sh
new file mode 100755
index 0000000..cad3f00
--- /dev/null
+++ b/docs/32_lammpsACE/kokkos_tools_build_elcapitan.sh
@@ -0,0 +1,50 @@
+#!/usr/bin/env bash
+
+# set top-level script parameters
+umask 022
+set -e
+set -x
+
+# create vars for common directories and files
+dir_root="`git rev-parse --show-toplevel`"
+dir_pwd="` pwd -P `"
+dir_src="${dir_pwd}/kokkos-tools/profiling/space-time-stack"
+dir_build="${dir_pwd}/kokkos-tools/profiling/space-time-stack"
+file_log="${dir_pwd}/kokkos_tools_build.log"
+
+# redirect STDOUT and STDERR through tee
+exec &> >(tee >(ts '[%Y-%m-%d %H:%M:%S]' > "${file_log}"))
+
+# let's turn on verbosity now
+set -v
+
+# output for posterity
+hostname
+uptime
+lscpu
+
+# clean and reset source
+pushd "${dir_src}"
+git clean -fdx
+git reset --hard
+popd
+
+# create build directory
+# test -d "${dir_build}" && rm -rf "${dir_build}"
+# mkdir -p "${dir_build}"
+
+# build
+# list current environment
+module list
+# alter environment
+. lammps_env_elcapitan.sh
+# list current environment
+module list
+pushd "${dir_build}"
+/usr/bin/time --verbose -- \
+    nice -n 1 \
+        gmake CXX=CC
+popd
+
+# gracefully exit
+exit 0
diff --git a/docs/32_lammpsACE/kokkos_tools_clone.sh b/docs/32_lammpsACE/kokkos_tools_clone.sh
new file mode 100755
index 0000000..22e8521
--- /dev/null
+++ b/docs/32_lammpsACE/kokkos_tools_clone.sh
@@ -0,0 +1,2 @@
+#!/bin/sh
+git clone git@github.com:kokkos/kokkos-tools.git
diff --git a/docs/32_lammpsACE/kokkos_tools_env_elcapitan.sh b/docs/32_lammpsACE/kokkos_tools_env_elcapitan.sh
new file mode 100644
index 0000000..6596b09
--- /dev/null
+++ b/docs/32_lammpsACE/kokkos_tools_env_elcapitan.sh
@@ -0,0 +1,4 @@
+#!/bin/bash
+
+dir_root="`git rev-parse --show-toplevel`"
+export KOKKOS_TOOLS_LIBS="${dir_root}/docs/32_lammpsACE/kokkos-tools/profiling/space-time-stack/kp_space_time_stack.so"

From c59c96ed11554db33a9916903888b0c0ece239d3 Mon Sep 17 00:00:00 2001
From: Anthony Agelastos <amagela@sandia.gov>
Date: Mon, 16 Feb 2026 15:15:23 -0700
Subject: [PATCH 07/23] Added some LAMMPS documentation tweaks

---
 docs/32_lammpsACE/lammpsACE.rst | 31 +++++++++++++++++++++++++------
 1 file changed, 25 insertions(+), 6 deletions(-)

diff --git a/docs/32_lammpsACE/lammpsACE.rst b/docs/32_lammpsACE/lammpsACE.rst
index 9b37f20..c71f146 100644
--- a/docs/32_lammpsACE/lammpsACE.rst
+++ b/docs/32_lammpsACE/lammpsACE.rst
@@ -6,8 +6,9 @@ LAMMPS ACE
    The documentation herein needs to be updated for current
    performance.
 
-This is the documentation for the benchmark [LAMMPS]_. The content
-herein was created by the following authors (in alphabetical order).
+This is the documentation for the benchmark [LAMMPS]_, specifically
+KOKKOS-LAMMPS (see [KOKKOS-LAMMPS]_). The content herein was created
+by the following authors (in alphabetical order).
 
 - `Anthony M. Agelastos <mailto:amagela@sandia.gov>`_
 - `Stan Moore <mailto:stamoor@sandia.gov>`_
@@ -73,8 +74,16 @@ The script to clone can be downloaded from :download:`lammps_clone.sh
    ./lammps_clone.sh
 
 
-Problems
---------
+.. _LAMMPSProblem:
+
+Problem
+-------
+
+This problem runs an ACE (atomic cluster expansion) machine-learned
+potential for a copper crystal using a face-entered cubic (fcc)
+lattice at 300 K. Please refer to [pace-site]_ and [pace-article]_ for
+more information.
+
 
 Figure of Merit
 ---------------
@@ -124,5 +133,15 @@ References
             C. Trott, S. J. Plimpton, Comp Phys Comm, 271 (2022) 10817.
 .. [lammps-site] LAMMPS Developers, 'LAMMPS Molecular Dynamics Simulator', 2026.
                  [Online]. Available: https://lammps.org. [Accessed: 15- Feb- 2026]
-
-.. https://docs.lammps.org/pair_pace.html
+.. [pace-site] LAMMPS Developers, 'pair_style pace command - LAMMPS Documentation', 2026.
+               [Online]. Available: https://docs.lammps.org/pair_pace.html#description
+.. [pace-article] Lysogorskiy, Y., Oord, C.v.d., Bochkarev, A. et al.,
+                  Performant implementation of the atomic cluster expansion (PACE)
+                  and application to copper and silicon. NPJ Comput Mater 7, 97 (2021).
+                  https://doi.org/10.1038/s41524-021-00559-9
+.. [KOKKOS-LAMMPS] Anders Johansson, Evan Weinberg, Christian Trott, Megan McCarthy, and Stan Moore.
+                   2025. LAMMPS-KOKKOS: Performance Portable Molecular Dynamics Across Exascale Architectures.
+                   In Proceedings of the SC '25 Workshops of the International Conference for High Performance
+                   Computing, Networking, Storage and Analysis (SC Workshops '25).
+                   Association for Computing Machinery, New York, NY, USA, 1217–1232.
+                   https://doi.org/10.1145/3731599.3767498

From a89453c6b3a1ad811146ece4eb50d46ab5151ad0 Mon Sep 17 00:00:00 2001
From: Anthony Agelastos <amagela@sandia.gov>
Date: Mon, 23 Feb 2026 19:51:21 -0700
Subject: [PATCH 08/23] Added templatedir to LAMMPS documentation

---
 docs/32_lammpsACE/templatedir/in.pace.product | 61 +++++++++++++++++++
 .../templatedir/lammps_batch_elcapitan.sh     | 45 ++++++++++++++
 docs/32_lammpsACE/templatedir/lammps_ln.sh    | 10 +++
 3 files changed, 116 insertions(+)
 create mode 100644 docs/32_lammpsACE/templatedir/in.pace.product
 create mode 100755 docs/32_lammpsACE/templatedir/lammps_batch_elcapitan.sh
 create mode 100755 docs/32_lammpsACE/templatedir/lammps_ln.sh

diff --git a/docs/32_lammpsACE/templatedir/in.pace.product b/docs/32_lammpsACE/templatedir/in.pace.product
new file mode 100644
index 0000000..c8d6dee
--- /dev/null
+++ b/docs/32_lammpsACE/templatedir/in.pace.product
@@ -0,0 +1,61 @@
+# simple test of fcc Cu with ACE product
+
+units           metal
+atom_style      atomic
+
+neighbor        0.3 bin
+neigh_modify    every 2 delay 10 check yes
+
+variable        a equal 3.597
+lattice         fcc $a
+variable        L index 64.0
+region          box block 0 ${L} 0 ${L} 0 ${L}
+create_box      1 box
+create_atoms    1 box
+
+mass            1 26.98
+
+pair_style      pace product chunksize 49152
+pair_coeff  * * Cu-PBE-core-rep.ace Cu
+
+velocity        all create 300 8728 loop geom
+timestep        0.0005
+fix             1 all nve
+
+compute         eatom all pe/atom
+compute         energy all reduce sum c_eatom
+variable        delenergy equal c_energy-pe
+
+compute         satom all stress/atom NULL
+compute         str all reduce sum c_satom[1] c_satom[2] c_satom[3]
+variable        delpress equal -(c_str[1]+c_str[2]+c_str[3])/(3*vol)-press
+
+thermo          10
+thermo_style    custom step cpu temp epair etotal press v_delenergy v_delpress
+
+##################################
+### Benchmarking modifications ###
+##################################
+
+# Add a thermostat to keep temperature from falling
+variable        tdamp equal $(dt)
+fix             mynvt all nvt temp 300.0 300.0 ${tdamp}
+
+# Some systems buffer extensively
+thermo_modify   flush yes
+
+# Print out the value of L for parsing ease
+print "The value of L is $L" 
+
+### Throw out first 5 minutes for hardware equilibrium
+
+# Stop after 5.5 minutes
+fix             2 all halt 10 tlimit > 330.0 message no error continue
+run             10000000
+
+### Run another 5 minutes for final FOM
+unfix           2
+
+# Stop after 5.5 minutes
+fix             3 all halt 10 tlimit > 330.0 message no
+run             10000000
diff --git a/docs/32_lammpsACE/templatedir/lammps_batch_elcapitan.sh b/docs/32_lammpsACE/templatedir/lammps_batch_elcapitan.sh
new file mode 100755
index 0000000..6ffdf96
--- /dev/null
+++ b/docs/32_lammpsACE/templatedir/lammps_batch_elcapitan.sh
@@ -0,0 +1,45 @@
+#!/usr/bin/env bash
+
+#flux: # --nodes=1
+#flux: -u
+#flux: --exclusive
+#flux: -q pbatch
+#flux: -t 20
+#flux: --job-name=lammps-fcr-fy30
+#flux: --setattr=thp=always
+#flux: --setattr=hugepages=512GB
+
+# e.g., to set the L parameter to a different value: lammps_len=2.0    flux batch lammps_batch.sh
+# e.g., to turn on Kokkos Tools Space Time:          is_kokkos_tools=1 flux batch lammps_batch.sh
+
+# define runtime params
+lammps_len=${lammps_len:-1}
+is_kokkos_tools=${is_kokkos_tools:-0}
+flux_job_nodes=${flux_job_nodes:-`flux resource list -s up -no {nnodes}`}
+echo "lammps_len=${lammps_len}"
+echo "is_kokkos_tools=${is_kokkos_tools}"
+echo "flux_job_nodes=${flux_job_nodes}"
+
+# define useful locations
+dir_base="` pwd -P `"
+
+# set up environment appropriately
+. lammps_env_elcapitan.sh
+test ${is_kokkos_tools} -eq 1 && . kokkos_tools_env_elcapitan.sh
+
+# run on 4 GPUs per node
+flux run \
+     -u \
+     --exclusive \
+     --verbose \
+     -N ${flux_job_nodes} \
+     -n $((4 * flux_job_nodes)) \
+     -x \
+     -c 24 \
+     -o cpu-affinity=off \
+     -o gpu-affinity=off \
+     -o mpibind=on,smt:1,verbose:0 \
+     "${dir_base}/lammps/_build/lmp" \
+         -sf kk -k on g 1 -pk kokkos neigh half newton on \
+         -in in.pace.product \
+         -var L ${lammps_len}
diff --git a/docs/32_lammpsACE/templatedir/lammps_ln.sh b/docs/32_lammpsACE/templatedir/lammps_ln.sh
new file mode 100755
index 0000000..3a85645
--- /dev/null
+++ b/docs/32_lammpsACE/templatedir/lammps_ln.sh
@@ -0,0 +1,10 @@
+#!/bin/sh
+
+set -v
+
+test ! -e lammps_env_elcapitan.sh        && ln -s ../lammps_env_elcapitan.sh
+test ! -e kokkos_tools_env_elcapitan.sh  && ln -s ../kokkos_tools_env_elcapitan.sh
+test ! -e lammps                         && ln -s ../lammps
+test ! -e Cu-PBE-core-rep.ace            && ln -s ../lammps/examples/PACKAGES/pace/Cu-PBE-core-rep.ace
+
+exit 0

From efd1cc473f1c253031caa227c217acf7f198c867 Mon Sep 17 00:00:00 2001
From: Anthony Agelastos <amagela@sandia.gov>
Date: Mon, 23 Feb 2026 20:45:16 -0700
Subject: [PATCH 09/23] updated input file information for LAMMPS within
 documentation

---
 docs/32_lammpsACE/lammpsACE.rst | 84 +++++++++++++++++++++++++++++++++
 1 file changed, 84 insertions(+)

diff --git a/docs/32_lammpsACE/lammpsACE.rst b/docs/32_lammpsACE/lammpsACE.rst
index c71f146..0457a04 100644
--- a/docs/32_lammpsACE/lammpsACE.rst
+++ b/docs/32_lammpsACE/lammpsACE.rst
@@ -84,6 +84,90 @@ potential for a copper crystal using a face-entered cubic (fcc)
 lattice at 300 K. Please refer to [pace-site]_ and [pace-article]_ for
 more information.
 
+This problem is *mostly* present within the upstream LAMMPS
+repository. The components of this problem are listed below (paths
+given are within LAMMPS repository). Each of these files will need to
+be copied into a run directory for the simulation.
+
+``examples/PACKAGES/pace/Cu-PBE-core-rep.ace``
+   This is an input needed for the simulation.
+
+``examples/PACKAGES/pace/in.pace.product`` This is the default input
+   file that controls the simulation. Some parameters within this file
+   may need to be changed depending upon what is being run (i.e.,
+   these parameters control how much memory it uses). The modified
+   version of this within the template directory should be preferred;
+   more on this below.
+
+A template run directory was created to help ease performing a
+simulation; this directory is ``templatedir``. There are some key
+files within it.
+
+``templatedir/in.pace.product``
+   This is a modified version of the input file with some key
+   parameters changed to be more appropriate as a benchmark. It is
+   designed to run for approximately 11 minutes in 2 phases of 5.5
+   minutes each. SPARTA already directly computes the FOM and outputs
+   it for each of the phases. This second phase of 5.5 minutes is the
+   FOM that is to be tracked.
+
+``templatedir/lammps_ln.sh``
+   This file creates symbolic links to files and folders needed for
+   the simulation.
+
+``templatedir/lammps_batch_elcapitan.sh``
+   This is a batch script compatible with El Capitan. It has
+   capabilities for setting key job parameters from the command line;
+   more on that below.
+
+
+An excerpt from this input file that has its key parameters is
+provided below.
+
+.. code-block::
+   :emphasize-lines: 2
+
+   <snip>
+   variable        L index 64.0
+   region          box block 0 ${L} 0 ${L} 0 ${L}
+   <snip>
+   pair_style      pace product chunksize 49152
+   <snip>
+   thermo_style    custom step cpu temp epair etotal press v_delenergy v_delpress
+   <snip>
+   ##################################
+   ### Benchmarking modifications ###
+   ##################################
+   
+   # Add a thermostat to keep temperature from falling
+   variable        tdamp equal $(dt)
+   fix             mynvt all nvt temp 300.0 300.0 ${tdamp}
+   
+   # Some systems buffer extensively
+   thermo_modify   flush yes
+   
+   # Print out the value of L for parsing ease
+   print "The value of L is $L" 
+   
+   ### Throw out first 5 minutes for hardware equilibrium
+   
+   # Stop after 5.5 minutes
+   fix             2 all halt 10 tlimit > 330.0 message no error continue
+   run             10000000
+   
+   ### Run another 5 minutes for final FOM
+   unfix           2
+   
+   # Stop after 5.5 minutes
+   fix             3 all halt 10 tlimit > 330.0 message no
+   run             10000000
+
+These parameters are described below.
+
+``L``
+   This corresponds to the **l**\ ength scale factor. This will scale
+   the dimensions of the problem.
+
 
 Figure of Merit
 ---------------

From 9780591e7d8628cd50ee32ab49832cd92b561127 Mon Sep 17 00:00:00 2001
From: Anthony Agelastos <amagela@sandia.gov>
Date: Mon, 23 Feb 2026 20:57:33 -0700
Subject: [PATCH 10/23] finished up the LAMMPS problem doc

---
 docs/32_lammpsACE/lammpsACE.rst | 7 +++++++
 1 file changed, 7 insertions(+)

diff --git a/docs/32_lammpsACE/lammpsACE.rst b/docs/32_lammpsACE/lammpsACE.rst
index 0457a04..4919806 100644
--- a/docs/32_lammpsACE/lammpsACE.rst
+++ b/docs/32_lammpsACE/lammpsACE.rst
@@ -168,6 +168,13 @@ These parameters are described below.
    This corresponds to the **l**\ ength scale factor. This will scale
    the dimensions of the problem.
 
+This problem exhibits different runtime characteristics whether or not
+Kokkos is enabled. Specifically, there is some work that is performed
+within Kokkos that helps to keep this problem as well behaved from a
+throughput perspective as possible. Ergo, Kokkos must be enabled for
+the simulations regardless of the hardware being used (the cases
+herein have configurations that enable it for reference).
+
 
 Figure of Merit
 ---------------

From bd35c549b4bca23b83c7e2aa7c51b8d825827954 Mon Sep 17 00:00:00 2001
From: Anthony Agelastos <amagela@sandia.gov>
Date: Mon, 23 Feb 2026 21:07:14 -0700
Subject: [PATCH 11/23] added LAMMPS FOM information

---
 docs/32_lammpsACE/lammpsACE.rst | 27 +++++++++++++++++++++++++++
 1 file changed, 27 insertions(+)

diff --git a/docs/32_lammpsACE/lammpsACE.rst b/docs/32_lammpsACE/lammpsACE.rst
index 4919806..d3f43d2 100644
--- a/docs/32_lammpsACE/lammpsACE.rst
+++ b/docs/32_lammpsACE/lammpsACE.rst
@@ -179,6 +179,33 @@ herein have configurations that enable it for reference).
 Figure of Merit
 ---------------
 
+Each LAMMPS simulation writes out a file named "log.lammps". At the
+end of this simulation is a block that resembles the following
+example.
+
+.. code-block::
+   :emphasize-lines: 11
+
+   Step         CPU        Temp       E_pair       TotEng       Press      v_delenergy       v_delpress  
+    640   0           299.7264    -3834241     -3793616.4   62562.774   -3.7252903e-08    4.8748916e-10
+    650   5.1882405   300.1416    -3834085.9   -3793405     62656.487    3.7252903e-08    2.2555469e-10
+    660   10.389581   300.04536   -3834003.9   -3793336     62705.836   -1.4901161e-08    2.910383e-11 
+   <snip>
+   1260   323.38353   300.55705   -3834187.5   -3793450.4   62842.117    9.778887e-09     1.5279511e-10
+   1270   328.58739   300.25528   -3834141.7   -3793445.4   62861.607    1.0244548e-08   -5.0931703e-10
+   1280   333.79045   300.1357    -3834154.7   -3793474.6   62856.262   -1.1641532e-08    1.6734703e-10
+   Loop time of 333.812 on 4 procs for 640 steps with 1048576 atoms
+
+   Performance: 0.083 ns/day, 289.767 hours/ns, 1.917 timesteps/s, 2.010 Matom-step/s
+   45.1% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+The quantity of interest (QOI) is "Mega atom steps per second," which
+is directly computed as ``Matom-step/s`` in the example above.
+
+It is desired to capture the FOM for varying problem sizes that
+encompass utilizing 50% to 80% of available memory (when all PEs are
+utilized). The ultimate goal is to maximize this throughput FOM while
+utilizing at least 50% of available memory.
 
 Source code modifications
 =========================

From b477e07d2605a876c656e35b92cf7c086ea54ee1 Mon Sep 17 00:00:00 2001
From: Anthony Agelastos <amagela@sandia.gov>
Date: Mon, 23 Feb 2026 21:46:19 -0700
Subject: [PATCH 12/23] added correctness criteria for LAMMPS

---
 docs/32_lammpsACE/lammpsACE.rst | 104 +++++++++++++++++++++++++++++++-
 1 file changed, 103 insertions(+), 1 deletion(-)

diff --git a/docs/32_lammpsACE/lammpsACE.rst b/docs/32_lammpsACE/lammpsACE.rst
index d3f43d2..3b2decc 100644
--- a/docs/32_lammpsACE/lammpsACE.rst
+++ b/docs/32_lammpsACE/lammpsACE.rst
@@ -125,7 +125,7 @@ An excerpt from this input file that has its key parameters is
 provided below.
 
 .. code-block::
-   :emphasize-lines: 2
+   :emphasize-lines: 2,7
 
    <snip>
    variable        L index 64.0
@@ -133,6 +133,7 @@ provided below.
    <snip>
    pair_style      pace product chunksize 49152
    <snip>
+   thermo          10
    thermo_style    custom step cpu temp epair etotal press v_delenergy v_delpress
    <snip>
    ##################################
@@ -168,6 +169,11 @@ These parameters are described below.
    This corresponds to the **l**\ ength scale factor. This will scale
    the dimensions of the problem.
 
+``thermo``
+   Compute and print thermodynamic info (e.g., temperature, energy,
+   pressure) on timesteps that are a multiple of this parameter and at
+   the beginning and end of a simulation.
+
 This problem exhibits different runtime characteristics whether or not
 Kokkos is enabled. Specifically, there is some work that is performed
 within Kokkos that helps to keep this problem as well behaved from a
@@ -207,6 +213,102 @@ encompass utilizing 50% to 80% of available memory (when all PEs are
 utilized). The ultimate goal is to maximize this throughput FOM while
 utilizing at least 50% of available memory.
 
+
+.. _LAMMPSCorrectness:
+
+Correctness
+-----------
+
+The aforementioned relevant block of output within "log.lammps" is
+replicated below.
+
+.. code-block::
+   :emphasize-lines: 2,3,4,6,7,8
+
+   Step         CPU        Temp       E_pair       TotEng       Press      v_delenergy       v_delpress  
+    640   0           299.7264    -3834241     -3793616.4   62562.774   -3.7252903e-08    4.8748916e-10
+    650   5.1882405   300.1416    -3834085.9   -3793405     62656.487    3.7252903e-08    2.2555469e-10
+    660   10.389581   300.04536   -3834003.9   -3793336     62705.836   -1.4901161e-08    2.910383e-11 
+   <snip>
+   1260   323.38353   300.55705   -3834187.5   -3793450.4   62842.117    9.778887e-09     1.5279511e-10
+   1270   328.58739   300.25528   -3834141.7   -3793445.4   62861.607    1.0244548e-08   -5.0931703e-10
+   1280   333.79045   300.1357    -3834154.7   -3793474.6   62856.262   -1.1641532e-08    1.6734703e-10
+   Loop time of 333.812 on 4 procs for 640 steps with 1048576 atoms
+
+   Performance: 0.083 ns/day, 289.767 hours/ns, 1.917 timesteps/s, 2.010 Matom-step/s
+   45.1% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+There are several columns of interest regarding correctness; these are
+listed below.
+
+``Step``
+   This is the step number and is the first column.
+
+``Temp``
+   This tracks the temperature aspect of the simulation.
+
+``Press``
+   This tracks the pressure aspect of the simulation.
+
+Assessing the correctness will involve comparing these quantities
+across modified (henceforth denoted with "mod" subscript) and
+unmodified ("unmod" subscript) LAMMPS subject to the methodology
+below.
+
+The **first** step is to adjust the ``thermo`` parameter
+to a value of 1 so fine-grained output is generated; if this is
+significantly slowing down computation, then it can be increased to a
+value of 10. Then, produce output from LAMMPS\ :sub:`unmod` with the
+same settings.
+
+The **second** step is to compute the absolute differences between
+modified and unmodified LAMMPS for ``Temp`` and ``Press`` for each
+row, *i*, whose ``Step`` is relevant for the FOM for LAMMPS\
+:sub:`mod`,
+
+.. math::
+   \Delta \texttt{Temp}_i &= | \texttt{Temp}_{\textrm{mod},i}-\texttt{Temp}_{\textrm{unmod},i} | \\
+   \Delta \texttt{Press}_i &= | \texttt{Press}_{\textrm{mod},i}-\texttt{Press}_{\textrm{unmod},i} | \\
+
+where
+
+* *i* is each line whose ``CPU`` time is part of the second phase for LAMMPS\ :sub:`mod`
+
+The **third** step is to compute the arithmetic mean of each of the
+aforementioned quantities over the *n* rows,
+
+.. math::
+   \mu _{\Delta \texttt{Temp}} &= \frac{\sum_{i} \Delta \texttt{Temp}_i}{n} \\
+   \mu _{\Delta \texttt{Press}} &= \frac{\sum_{i} \Delta \texttt{Press}_i}{n} \\
+
+where
+
+.. math::
+   n = \sum_{i} 1
+
+The **fourth** step is to compute the arithmetic mean of the *n*
+matching rows of the unmodified LAMMPS,
+
+.. math::
+   \mu _{\texttt{Temp},\textrm{unmod}} &= \frac{\sum_{i} \texttt{Temp}_{\textrm{unmod},i}}{n} \\
+   \mu _{\texttt{Press},\textrm{unmod}} &= \frac{\sum_{i} \texttt{Press}_{\textrm{unmod},i}}{n} \\
+
+The **fifth** step is to normalize the differences with the baseline
+values to create the error ratios,
+
+.. math::
+   \varepsilon _{\texttt{Temp}} &= \frac{\mu _{\Delta \texttt{Temp}}}{\mu _{\texttt{Temp},\textrm{unmod}}} \\
+   \varepsilon _{\texttt{Press}} &= \frac{\mu _{\Delta \texttt{Press}}}{\mu _{\texttt{Press},\textrm{unmod}}} \\
+
+The **sixth** and final step is to check over all of the error ratios
+and if any of them exceed 5%, then the modifications are not approved
+without discussing them with this benchmark's authors. The success
+criteria are:
+
+.. math::
+   \varepsilon _{\texttt{Temp}} &\le 5\% \\
+   \varepsilon _{\texttt{Press}} &\le 5\%
+
 Source code modifications
 =========================
 

From b32447f056eb06a2c855e2dfa3d687bb2222d917 Mon Sep 17 00:00:00 2001
From: Anthony Agelastos <amagela@sandia.gov>
Date: Mon, 23 Feb 2026 22:08:53 -0700
Subject: [PATCH 13/23] Added building information for LAMMPS

---
 docs/31_sparta/sparta.rst       |  8 ++---
 docs/32_lammpsACE/lammpsACE.rst | 59 +++++++++++++++++++++++++++++++--
 2 files changed, 61 insertions(+), 6 deletions(-)

diff --git a/docs/31_sparta/sparta.rst b/docs/31_sparta/sparta.rst
index 8dfb5a9..1110c98 100644
--- a/docs/31_sparta/sparta.rst
+++ b/docs/31_sparta/sparta.rst
@@ -426,12 +426,12 @@ A script (``sparta_clone.sh``) is provided to clone the SPARTA
 repository within the "sparta" folder. Instructions are provided on
 how to build SPARTA for the following systems:
 
-* Generic (see :ref:`BuildGeneric`)
+* Generic (see :ref:`BuildSpartaGeneric`)
 * Advanced Technology System 4 (ATS-4), also known as El Capitan (see
-  :ref:`BuildATS4`)
+  :ref:`BuildSpartaATS4`)
 
 
-.. _BuildGeneric:
+.. _BuildSpartaGeneric:
 
 Generic
 -------
@@ -440,7 +440,7 @@ Refer to SPARTA's [sparta-build]_ documentation for generic
 instructions.
 
 
-.. _BuildATS4:
+.. _BuildSpartaATS4:
 
 El Capitan
 ----------
diff --git a/docs/32_lammpsACE/lammpsACE.rst b/docs/32_lammpsACE/lammpsACE.rst
index 3b2decc..2e3cb5c 100644
--- a/docs/32_lammpsACE/lammpsACE.rst
+++ b/docs/32_lammpsACE/lammpsACE.rst
@@ -309,14 +309,66 @@ criteria are:
    \varepsilon _{\texttt{Temp}} &\le 5\% \\
    \varepsilon _{\texttt{Press}} &\le 5\%
 
-Source code modifications
+ 
+Source Code Modifications
 =========================
 
-Please see :ref:`GlobalRunRules` for general guidance on allowed modifications. 
+Please see :ref:`GlobalRunRules` for general guidance on allowed
+modifications.
+
+
+System Information
+==================
+
+The platforms utilized for benchmarking activities are listed and
+described below.
+
+* Advanced Technology System 4 (ATS-4), also known as El Capitan (see
+  :ref:`ElCapitanSystemDescription`)
+
 
 Building
 ========
 
+A script (``lammps_clone.sh``) is provided to clone the LAMMPS
+repository within the "lammps" folder. Instructions are provided on
+how to build LAMMPS for the following systems:
+
+* Generic (see :ref:`BuildLammpsGeneric`)
+* Advanced Technology System 4 (ATS-4), also known as El Capitan (see
+  :ref:`BuildLammpsATS4`)
+
+
+.. _BuildLammpsGeneric:
+
+Generic
+-------
+
+Refer to LAMMP's [lammps-build]_ documentation for generic
+instructions.
+
+
+.. _BuildLammpsATS4:
+
+El Capitan
+----------
+
+Instructions for building on El Capitan are provided below. These
+instructions assume this repository has been cloned and that the
+current working directory is at the top level of this repository. 
+
+.. code-block:: bash
+
+   cd docs/32_lammpsACE
+   ./lammps_build_elcapitan.sh
+
+The script discussed above is :download:`lammps_build_elcapitan.sh
+<lammps_build_elcapitan.sh>` and is produced below for convenience and
+reference.
+
+.. literalinclude:: lammps_build_elcapitan.sh
+   :language: bash
+
 
 Running
 =======
@@ -353,6 +405,9 @@ References
             C. Trott, S. J. Plimpton, Comp Phys Comm, 271 (2022) 10817.
 .. [lammps-site] LAMMPS Developers, 'LAMMPS Molecular Dynamics Simulator', 2026.
                  [Online]. Available: https://lammps.org. [Accessed: 15- Feb- 2026]
+.. [lammps-build] LAMMPS Developers, 'LAMMPS Documentation', 2026.
+                 [Online]. Available: https://dics.lammps.org/Manual.html.
+                 [Accessed: 15- Feb- 2026]
 .. [pace-site] LAMMPS Developers, 'pair_style pace command - LAMMPS Documentation', 2026.
                [Online]. Available: https://docs.lammps.org/pair_pace.html#description
 .. [pace-article] Lysogorskiy, Y., Oord, C.v.d., Bochkarev, A. et al.,

From 3b3a8ffa8114d439a9944832005106389ae3b25c Mon Sep 17 00:00:00 2001
From: Anthony Agelastos <amagela@sandia.gov>
Date: Mon, 23 Feb 2026 22:33:26 -0700
Subject: [PATCH 14/23] Added LAMMPS FOM section

---
 docs/32_lammpsACE/lammpsACE.rst | 116 ++++++++++++++++++++++++++++++++
 1 file changed, 116 insertions(+)

diff --git a/docs/32_lammpsACE/lammpsACE.rst b/docs/32_lammpsACE/lammpsACE.rst
index 2e3cb5c..f0dcb37 100644
--- a/docs/32_lammpsACE/lammpsACE.rst
+++ b/docs/32_lammpsACE/lammpsACE.rst
@@ -373,6 +373,122 @@ reference.
 Running
 =======
 
+Instructions are provided on how to run LAMMPS for the following
+systems:
+
+* Advanced Technology System 4 (ATS-4), also known as El Capitan (see
+  :ref:`LAMMPSRunATS4`)
+  * Profiling with Kokkos Tools on El Capitan (see
+    :ref:`LAMMPSProfileKokkosToolsElCapitan`)
+
+
+.. _LAMMPSRunATS4:
+
+El Capitan
+----------
+
+.. note::
+
+   This section will be updated with some more content soon.
+
+An example for performing simulations on El Capitan is
+provided below.
+
+.. code-block:: bash
+
+   # first, copy templatedir into something useful
+   cp -a templatedir useful
+
+   # next, go into the run folder
+   cd useful
+
+   # submit job and set parameters on command line if desired
+   #   this example sets L (aka lammps_len) to 64
+   #   this example turns on Kokkos Tools profiling (aka kokkos_tools)
+   #   this example runs on 1 node (aka --nodes=1)
+   lammps_len=64 is_kokkos_tools=1 flux batch --nodes=1 lammps_batch_elcapitan.sh
+
+
+.. _SPARTAProfileKokkosTools:
+
+Profiling with Kokkos Tools
+^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+Scripts are provided to clone and build Kokkos Tools. The steps to do
+both are provided below.
+
+.. code-block:: bash
+
+   # go into the LAMMPS documentation folder
+   cd docs/32_lammpsACE
+
+   # clone Kokkos Tools
+   ./kokkos_tools_clone.sh
+
+   # build Kokkos Tools' Space Time
+   ./kokkos_tools_build_elcapitan.sh
+
+Once built, the command line variable ``is_kokkos_tools`` can be set
+to ``1`` for the batch script to turn it on. After a successful run,
+it will output additional memory information. An example of this (for
+``L`` equal to 64) on El Capitan is provided below that shows
+approximately 99.6 GB of memory allocated on each GPU.
+
+.. code-block::
+
+   KOKKOS HIP SPACE:
+   ===================
+   MAX MEMORY ALLOCATED: 99615719.6 kB
+
+
+.. _SPARTAResults:
+
+Verification of Results
+=======================
+
+Additional information:
+
+* The sub-section :ref:`LAMMPSComputeFOM` describes how to compute the
+  FOM
+
+Single-node results from LAMMPS are provided on the following systems:
+
+* Advanced Technology System 4 (ATS-4), also known as El Capitan (see
+  :ref:`ResultsLammpsATS4`)
+
+Multi-node results from SPARTA are provided on the following system(s):
+
+* Advanced Technology System 4 (ATS-4), also known as El Capitan (see
+  :ref:`ResultsLammpsScaleATS4`)
+
+
+.. _LAMMPSComputeFOM:
+
+Compute Figure of Merit
+-----------------------
+
+The figure of merit (FOM) is automatically computed by LAMMPS. The
+benchmark run is broken into two phases; extract the FOM from the last
+phase. The relevant excerpt from the "log.lammps" output is below.
+
+.. code-block::
+   :emphasize-lines: 11
+
+   Step         CPU        Temp       E_pair       TotEng       Press      v_delenergy       v_delpress  
+    640   0           299.7264    -3834241     -3793616.4   62562.774   -3.7252903e-08    4.8748916e-10
+    650   5.1882405   300.1416    -3834085.9   -3793405     62656.487    3.7252903e-08    2.2555469e-10
+    660   10.389581   300.04536   -3834003.9   -3793336     62705.836   -1.4901161e-08    2.910383e-11 
+   <snip>
+   1260   323.38353   300.55705   -3834187.5   -3793450.4   62842.117    9.778887e-09     1.5279511e-10
+   1270   328.58739   300.25528   -3834141.7   -3793445.4   62861.607    1.0244548e-08   -5.0931703e-10
+   1280   333.79045   300.1357    -3834154.7   -3793474.6   62856.262   -1.1641532e-08    1.6734703e-10
+   Loop time of 333.812 on 4 procs for 640 steps with 1048576 atoms
+
+   Performance: 0.083 ns/day, 289.767 hours/ns, 1.917 timesteps/s, 2.010 Matom-step/s
+   45.1% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+The FOM is the quantity ``Matom-step/s``, which in this example is 2.010. 
+
 
 Validation
 ==========

From 9d54d704591a4d2ecdf3144b35051147319ce324 Mon Sep 17 00:00:00 2001
From: Anthony Agelastos <amagela@sandia.gov>
Date: Mon, 23 Feb 2026 22:41:16 -0700
Subject: [PATCH 15/23] added some results for LAMMPS

---
 docs/32_lammpsACE/lammpsACE.rst | 40 ++++++++++++++++++++++++---------
 1 file changed, 30 insertions(+), 10 deletions(-)

diff --git a/docs/32_lammpsACE/lammpsACE.rst b/docs/32_lammpsACE/lammpsACE.rst
index f0dcb37..504e577 100644
--- a/docs/32_lammpsACE/lammpsACE.rst
+++ b/docs/32_lammpsACE/lammpsACE.rst
@@ -490,24 +490,44 @@ phase. The relevant excerpt from the "log.lammps" output is below.
 The FOM is the quantity ``Matom-step/s``, which in this example is 2.010. 
 
 
-Validation
-==========
+.. _ResultsLammpsATS4:
 
+El Capitan - Single Node
+------------------------
 
-Example Scalability Results
-===========================
+.. note::
 
+   This section will be updated with some more content soon.
 
-Memory Usage
-============
+A single-node example is below that showcases 2.010 Mega atom
+steps per second per node. The other relevant parameters are displayed
+as part of the output.
 
+.. code-block::
+   :emphasize-lines: 11
+
+   Step         CPU        Temp       E_pair       TotEng       Press      v_delenergy       v_delpress  
+    640   0           299.7264    -3834241     -3793616.4   62562.774   -3.7252903e-08    4.8748916e-10
+    650   5.1882405   300.1416    -3834085.9   -3793405     62656.487    3.7252903e-08    2.2555469e-10
+    660   10.389581   300.04536   -3834003.9   -3793336     62705.836   -1.4901161e-08    2.910383e-11 
+   <snip>
+   1260   323.38353   300.55705   -3834187.5   -3793450.4   62842.117    9.778887e-09     1.5279511e-10
+   1270   328.58739   300.25528   -3834141.7   -3793445.4   62861.607    1.0244548e-08   -5.0931703e-10
+   1280   333.79045   300.1357    -3834154.7   -3793474.6   62856.262   -1.1641532e-08    1.6734703e-10
+   Loop time of 333.812 on 4 procs for 640 steps with 1048576 atoms
+
+   Performance: 0.083 ns/day, 289.767 hours/ns, 1.917 timesteps/s, 2.010 Matom-step/s
+   45.1% CPU use with 4 MPI tasks x 1 OpenMP threads
 
-Strong Scaling on El Capitan
-============================
 
+.. _ResultsLammpsScaleATS4:
 
-Weak Scaling on El Capitan
-==========================
+El Capitan - Many Nodes
+-----------------------
+
+.. note::
+
+   This section will be updated with some more content soon.
 
 
 References

From b5e3035396a75fa3ac14ecd3b9990f4c129dd899 Mon Sep 17 00:00:00 2001
From: Anthony Agelastos <amagela@sandia.gov>
Date: Mon, 23 Feb 2026 22:53:29 -0700
Subject: [PATCH 16/23] tweaks to heading names in SPARTA for portability

---
 docs/31_sparta/sparta.rst | 8 ++++----
 1 file changed, 4 insertions(+), 4 deletions(-)

diff --git a/docs/31_sparta/sparta.rst b/docs/31_sparta/sparta.rst
index 1110c98..30e2690 100644
--- a/docs/31_sparta/sparta.rst
+++ b/docs/31_sparta/sparta.rst
@@ -547,12 +547,12 @@ Additional information:
 Single-node results from SPARTA are provided on the following systems:
 
 * Advanced Technology System 4 (ATS-4), also known as El Capitan (see
-  :ref:`ResultsATS4`)
+  :ref:`ResultsSpartaATS4`)
 
 Multi-node results from SPARTA are provided on the following system(s):
 
 * Advanced Technology System 4 (ATS-4), also known as El Capitan (see
-  :ref:`ResultsScaleATS4`)
+  :ref:`ResultsSpartaScaleATS4`)
 
 
 .. _SPARTAComputeFOM:
@@ -582,7 +582,7 @@ example were unnecessary.
    INFO - 2026-02-16 20:54:44,673 - File = /path/to/llnl-benchmarks/docs/31_sparta/checks-10--nodes-001--L-2.0--ktst/log.sparta
 
 
-.. _ResultsATS4:
+.. _ResultsSpartaATS4:
 
 El Capitan - Single Node
 ------------------------
@@ -610,7 +610,7 @@ as part of the output.
    INFO - 2026-02-16 20:54:44,673 - File = /path/to/llnl-benchmarks/docs/31_sparta/checks-10--nodes-001--L-2.0--ktst/log.sparta
 
 
-.. _ResultsScaleATS4:
+.. _ResultsSpartaScaleATS4:
 
 El Capitan - Many Nodes
 -----------------------

From 0c8fa2f7f99938d67f709fc19b7888f623cda156 Mon Sep 17 00:00:00 2001
From: Anthony Agelastos <amagela@sandia.gov>
Date: Mon, 23 Feb 2026 22:53:45 -0700
Subject: [PATCH 17/23] Ignore spell checking Bash scripts for LAMMPS

---
 .codespellrc | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.codespellrc b/.codespellrc
index bbc2c8b..aeb09db 100644
--- a/.codespellrc
+++ b/.codespellrc
@@ -1,3 +1,3 @@
 [codespell]
-skip = ./docs/_build,./docs/_static,./docs/31_sparta/*.sh
+skip = ./docs/_build,./docs/_static,./docs/31_sparta/*.sh,./docs/32_lammpsACE/*.sh
 ignore-words-list = fom

From 46e577a494ed731f25811a63252ada1f9a1a45eb Mon Sep 17 00:00:00 2001
From: Anthony Agelastos <amagela@sandia.gov>
Date: Mon, 23 Feb 2026 23:07:37 -0700
Subject: [PATCH 18/23] added a period to appease the spell checker for a
 LAMMPS reference

---
 docs/32_lammpsACE/lammpsACE.rst | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/docs/32_lammpsACE/lammpsACE.rst b/docs/32_lammpsACE/lammpsACE.rst
index 504e577..a78d3cd 100644
--- a/docs/32_lammpsACE/lammpsACE.rst
+++ b/docs/32_lammpsACE/lammpsACE.rst
@@ -548,7 +548,7 @@ References
                [Online]. Available: https://docs.lammps.org/pair_pace.html#description
 .. [pace-article] Lysogorskiy, Y., Oord, C.v.d., Bochkarev, A. et al.,
                   Performant implementation of the atomic cluster expansion (PACE)
-                  and application to copper and silicon. NPJ Comput Mater 7, 97 (2021).
+                  and application to copper and silicon. NPJ Comput. Mater. 7, 97 (2021).
                   https://doi.org/10.1038/s41524-021-00559-9
 .. [KOKKOS-LAMMPS] Anders Johansson, Evan Weinberg, Christian Trott, Megan McCarthy, and Stan Moore.
                    2025. LAMMPS-KOKKOS: Performance Portable Molecular Dynamics Across Exascale Architectures.

From 4f963532c99fd6fcf892d6ba86f5ece8546e153f Mon Sep 17 00:00:00 2001
From: Anthony Agelastos <amagela@sandia.gov>
Date: Mon, 23 Feb 2026 23:14:12 -0700
Subject: [PATCH 19/23] Hopefully adding an option for ignoring the NPJ Comput.
 Mater. journal

---
 .codespellignore | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/.codespellignore b/.codespellignore
index 2df21c0..059817c 100644
--- a/.codespellignore
+++ b/.codespellignore
@@ -1,2 +1,3 @@
 cachable
-parma
\ No newline at end of file
+parma
+NPJ Comput. Mater.
\ No newline at end of file

From c523761e310eab3e608a9f77eed4de58a22b31dc Mon Sep 17 00:00:00 2001
From: Anthony Agelastos <amagela@sandia.gov>
Date: Mon, 23 Feb 2026 23:16:02 -0700
Subject: [PATCH 20/23] Hopefully adding an option for ignoring the NPJ Comput.
 Mater. journal

---
 .codespellrc | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.codespellrc b/.codespellrc
index aeb09db..473f779 100644
--- a/.codespellrc
+++ b/.codespellrc
@@ -1,3 +1,3 @@
 [codespell]
 skip = ./docs/_build,./docs/_static,./docs/31_sparta/*.sh,./docs/32_lammpsACE/*.sh
-ignore-words-list = fom
+ignore-words-list = fom,NPJ Comput. Mater.

From 896becd884906a809eda63d710aa6efb2d4cafa5 Mon Sep 17 00:00:00 2001
From: Anthony Agelastos <amagela@sandia.gov>
Date: Mon, 23 Feb 2026 23:21:39 -0700
Subject: [PATCH 21/23] Hopefully adding an option for ignoring the NPJ Comput.
 Mater. journal

---
 .codespellignore                | 2 +-
 .codespellrc                    | 2 +-
 docs/32_lammpsACE/lammpsACE.rst | 2 +-
 3 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/.codespellignore b/.codespellignore
index 059817c..049a36e 100644
--- a/.codespellignore
+++ b/.codespellignore
@@ -1,3 +1,3 @@
 cachable
 parma
-NPJ Comput. Mater.
\ No newline at end of file
+Mater
\ No newline at end of file
diff --git a/.codespellrc b/.codespellrc
index 473f779..aeb09db 100644
--- a/.codespellrc
+++ b/.codespellrc
@@ -1,3 +1,3 @@
 [codespell]
 skip = ./docs/_build,./docs/_static,./docs/31_sparta/*.sh,./docs/32_lammpsACE/*.sh
-ignore-words-list = fom,NPJ Comput. Mater.
+ignore-words-list = fom
diff --git a/docs/32_lammpsACE/lammpsACE.rst b/docs/32_lammpsACE/lammpsACE.rst
index a78d3cd..7beec84 100644
--- a/docs/32_lammpsACE/lammpsACE.rst
+++ b/docs/32_lammpsACE/lammpsACE.rst
@@ -548,7 +548,7 @@ References
                [Online]. Available: https://docs.lammps.org/pair_pace.html#description
 .. [pace-article] Lysogorskiy, Y., Oord, C.v.d., Bochkarev, A. et al.,
                   Performant implementation of the atomic cluster expansion (PACE)
-                  and application to copper and silicon. NPJ Comput. Mater. 7, 97 (2021).
+                  and application to copper and silicon. NPJ Comput. Mater. 7, 97 (2021). # codespell:ignore
                   https://doi.org/10.1038/s41524-021-00559-9
 .. [KOKKOS-LAMMPS] Anders Johansson, Evan Weinberg, Christian Trott, Megan McCarthy, and Stan Moore.
                    2025. LAMMPS-KOKKOS: Performance Portable Molecular Dynamics Across Exascale Architectures.

From 810c3e2ff3b0df6ab74535b221425dfc72592059 Mon Sep 17 00:00:00 2001
From: Anthony Agelastos <amagela@sandia.gov>
Date: Mon, 23 Feb 2026 23:23:19 -0700
Subject: [PATCH 22/23] Hopefully adding an option for ignoring the NPJ Comput.
 Mater. journal

---
 .codespellrc | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.codespellrc b/.codespellrc
index aeb09db..c7e03fd 100644
--- a/.codespellrc
+++ b/.codespellrc
@@ -1,3 +1,3 @@
 [codespell]
 skip = ./docs/_build,./docs/_static,./docs/31_sparta/*.sh,./docs/32_lammpsACE/*.sh
-ignore-words-list = fom
+ignore-words-list = fom,Mater

From d868336e70b9f6912652afbde55d8a25f3d1b7cf Mon Sep 17 00:00:00 2001
From: Anthony Agelastos <amagela@sandia.gov>
Date: Mon, 23 Feb 2026 23:27:05 -0700
Subject: [PATCH 23/23] Hopefully adding an option for ignoring the NPJ Comput.
 Mater. journal

---
 .codespellignore | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.codespellignore b/.codespellignore
index 049a36e..89fc3e0 100644
--- a/.codespellignore
+++ b/.codespellignore
@@ -1,3 +1,3 @@
 cachable
 parma
-Mater
\ No newline at end of file
+mater
\ No newline at end of file