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
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
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
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