From 14d65fc492a291ca8744cae6869828d0465949c4 Mon Sep 17 00:00:00 2001
From: Beckett Dunlavy <144370240+BeckDun@users.noreply.github.com>
Date: Mon, 9 Mar 2026 23:58:45 -0600
Subject: [PATCH 1/4] Modify SLURM script for LAMMPS job configuration

Updated SLURM script to adjust memory and CPU settings.
---
 lammps/multi-node/slurm-test.sh | 21 ++++++++++++++++-----
 1 file changed, 16 insertions(+), 5 deletions(-)

diff --git a/lammps/multi-node/slurm-test.sh b/lammps/multi-node/slurm-test.sh
index 15b91a5..7c87c32 100644
--- a/lammps/multi-node/slurm-test.sh
+++ b/lammps/multi-node/slurm-test.sh
@@ -1,12 +1,23 @@
 #!/bin/bash
 #SBATCH --job-name=test-lammps
-#SBATCH --output=output.txt
-#SBATCH --error=error.txt
 #SBATCH --time=00:05:00
-#SBATCH --mem=2G
 #SBATCH --partition=debug
-#SBATCH --nodes=2
 #SBATCH --ntasks=64
+#SBATCH --cpus-per-task=1
+#SBATCH --nodes=2
+#SBATCH --mem=248G
 
+module purge
+module load openmpi/4.1.7-3ilj
+module load fftw
 module load lammps
-/usr/bin/time -v srun -n 64 lmp -in in.lj
+
+# Expose OpenMP thread count explicitly
+export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}
+export LD_LIBRARY_PATH=${FFTW_LIB}:${LD_LIBRARY_PATH}
+
+echo "MPI ranks: $SLURM_NTASKS"
+echo "CPUs per task: $SLURM_CPUS_PER_TASK"
+echo "OMP threads: $OMP_NUM_THREADS"
+
+srun lmp -in in.lj

From 95835b92412aa9ab58c1808b6b54d0b88886e519 Mon Sep 17 00:00:00 2001
From: Beckett Dunlavy <144370240+BeckDun@users.noreply.github.com>
Date: Mon, 9 Mar 2026 23:59:01 -0600
Subject: [PATCH 2/4] Modify SLURM script for improved resource allocation

Updated SLURM script for LAMMPS with new memory and CPU settings.
---
 lammps/single-node/slurm-test.sh | 21 ++++++++++++++++-----
 1 file changed, 16 insertions(+), 5 deletions(-)

diff --git a/lammps/single-node/slurm-test.sh b/lammps/single-node/slurm-test.sh
index eeb9a27..6ac4e1b 100644
--- a/lammps/single-node/slurm-test.sh
+++ b/lammps/single-node/slurm-test.sh
@@ -1,12 +1,23 @@
 #!/bin/bash
 #SBATCH --job-name=test-lammps
-#SBATCH --output=output.txt
-#SBATCH --error=error.txt
 #SBATCH --time=00:05:00
-#SBATCH --mem=2G
 #SBATCH --partition=debug
-#SBATCH --nodes=1
 #SBATCH --ntasks=64
+#SBATCH --cpus-per-task=1
+#SBATCH --nodes=1
+#SBATCH --mem=248G
 
+module purge
+module load openmpi/4.1.7-3ilj
+module load fftw
 module load lammps
-/usr/bin/time -v srun -n 64 lmp -in in.lj
+
+# Expose OpenMP thread count explicitly
+export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}
+export LD_LIBRARY_PATH=${FFTW_LIB}:${LD_LIBRARY_PATH}
+
+echo "MPI ranks: $SLURM_NTASKS"
+echo "CPUs per task: $SLURM_CPUS_PER_TASK"
+echo "OMP threads: $OMP_NUM_THREADS"
+
+srun lmp -in in.lj

From e36d66ec47fdce3296bfbeaa3a9905d84c257ae6 Mon Sep 17 00:00:00 2001
From: Beckett Dunlavy <144370240+BeckDun@users.noreply.github.com>
Date: Mon, 9 Mar 2026 23:59:48 -0600
Subject: [PATCH 3/4] Enhance LAMMPS input file with mass and settings

Added mass definition, updated neighbor settings, and modified thermodynamic output frequency.
---
 lammps/multi-node/in.lj | 12 +++++++++++-
 1 file changed, 11 insertions(+), 1 deletion(-)

diff --git a/lammps/multi-node/in.lj b/lammps/multi-node/in.lj
index b77b9ea..0a72018 100644
--- a/lammps/multi-node/in.lj
+++ b/lammps/multi-node/in.lj
@@ -1,11 +1,21 @@
 units lj
 atom_style atomic
+
 lattice fcc 0.8442
 region box block 0 10 0 10 0 10
 create_box 1 box
 create_atoms 1 box
+
+mass 1 1.0
+
 pair_style lj/cut 2.5
 pair_coeff 1 1 1.0 1.0 2.5
+
 velocity all create 1.44 87287
+
+neighbor 0.3 bin
+neigh_modify delay 0 every 1
+
 fix 1 all nve
-run 10
\ No newline at end of file
+
+thermo 100

From c30d1560c6850252687b4ce37724043b7b690f11 Mon Sep 17 00:00:00 2001
From: Beckett Dunlavy <144370240+BeckDun@users.noreply.github.com>
Date: Mon, 9 Mar 2026 23:59:57 -0600
Subject: [PATCH 4/4] Add mass definition and update thermo settings

Added mass definition and thermo output settings.
---
 lammps/single-node/in.lj | 12 +++++++++++-
 1 file changed, 11 insertions(+), 1 deletion(-)

diff --git a/lammps/single-node/in.lj b/lammps/single-node/in.lj
index b77b9ea..0a72018 100644
--- a/lammps/single-node/in.lj
+++ b/lammps/single-node/in.lj
@@ -1,11 +1,21 @@
 units lj
 atom_style atomic
+
 lattice fcc 0.8442
 region box block 0 10 0 10 0 10
 create_box 1 box
 create_atoms 1 box
+
+mass 1 1.0
+
 pair_style lj/cut 2.5
 pair_coeff 1 1 1.0 1.0 2.5
+
 velocity all create 1.44 87287
+
+neighbor 0.3 bin
+neigh_modify delay 0 every 1
+
 fix 1 all nve
-run 10
\ No newline at end of file
+
+thermo 100