move deprecated script to specific dir, update AMD sbatch scripts

Author: IvanGrigorik

benchmarks/deprecated/helpers.py

@@ -12,16 +12,14 @@
 # ------------------
 
 if [ -z "$1" ] && [ -z "$2" ]; then
-    printf "Script requires two paths: \n\t(1) run_boltzmann.py script path\n\t(2) boltzmann.py script of boltzmann benchmark.\n"
-	exit 1
+    printf "Script requires paths: \n\t(1) run_boltzmann_debuggers.py script path"
+    exit 1
 fi
 
 BOLTZMANN_RUNNER="$1"
-BOLTZMANN_MAIN="$2"
 
 eval "$(conda shell.bash hook)"
 conda activate pkdb
 
 export CXX=hipcc
-export OMP_NUM_THREADS="$(nproc)"
-python "$BOLTZMANN_RUNNER" --spaces "OpenMP, DebugOpenMP, HIP, DebugHIP" "$BOLTZMANN_MAIN"
+python "$BOLTZMANN_RUNNER" --spaces "HIP, DebugHIP"

benchmarks/run_boltzmann.py benchmarks/deprecated/run_boltzmann.pybenchmarks/run_boltzmann.py renamed to benchmarks/deprecated/run_boltzmann.py

@@ -12,16 +12,14 @@
 # ------------------
 
 if [ -z "$1" ] && [ -z "$2" ]; then
-    printf "Script requires two paths: \n\t(1) run_ewald.py script path\n\t(2) stokes1p.py of ewald benchmark.\n"
-	exit 1
+    printf "Script requires two paths: \n\t(1) run_ewald_debuggers.py script path\n"
+    exit 1
 fi
 
-EWALD_MAIN="$2"
 EWALD_RUNNER="$1"
 
 eval "$(conda shell.bash hook)"
 conda activate pkdb
 
 export CXX=hipcc
-export OMP_NUM_THREADS="$(nproc)"
-python "$EWALD_RUNNER" "$EWALD_MAIN" --spaces "OpenMP, DebugOpenMP, HIP, DebugHIP"
+python "$EWALD_RUNNER" --spaces "HIP, DebugHIP"

benchmarks/run_ewald.py benchmarks/deprecated/run_ewald.pybenchmarks/run_ewald.py renamed to benchmarks/deprecated/run_ewald.py

@@ -12,16 +12,14 @@
 # ------------------
 
 if [ -z "$1" ] && [ -z "$2" ]; then
-    printf "Script requires two paths: \n\t(1) run_examinimd.py script path\n\t(2) main.py of examinimd benchmark.\n"
-	exit 1
+    printf "Script requires two paths: \n\t(1) run_examinimd_debuggers.py script path.\n"
+    exit 1
 fi
 
-EXAMINIMD_MAIN="$2"
 EXAMINIMD_RUNNER="$1"
 
 eval "$(conda shell.bash hook)"
 conda activate pkdb
 
 export CXX=hipcc
-export OMP_NUM_THREADS="$(nproc)"
-python "$EXAMINIMD_RUNNER" --spaces "OpenMP, DebugOpenMP, HIP, DebugHIP" "$EXAMINIMD_MAIN"
+python "$EXAMINIMD_RUNNER" --spaces "HIP, DebugHIP"

benchmarks/run_examinimd.py benchmarks/deprecated/run_examinimd.pybenchmarks/run_examinimd.py renamed to benchmarks/deprecated/run_examinimd.py

@@ -0,0 +1,27 @@
+#!/bin/bash
+
+#SBATCH -J pkdb_boltzmann_evaluation # Job name
+#SBATCH -o boltzmann_job.out         # Name of stdout output file (%j expands to jobId)
+#SBATCH -N 1                         # Total number of nodes requested
+#SBATCH -n 4                         # Total number of mpi tasks requested
+#SBATCH -t 02:00:00                  # Run time (hh:mm:ss) - 1.5 hours
+#SBATCH -p mi3008x                   # Desired partition
+
+# ------------------
+# Main code section
+# ------------------
+
+if [ -z "$1" ] && [ -z "$2" ]; then
+    printf "Script requires two paths: \n\t(1) run_boltzmann.py script path\n\t(2) boltzmann.py script of boltzmann benchmark.\n"
+	exit 1
+fi
+
+BOLTZMANN_RUNNER="$1"
+BOLTZMANN_MAIN="$2"
+
+eval "$(conda shell.bash hook)"
+conda activate pkdb
+
+export CXX=hipcc
+export OMP_NUM_THREADS="$(nproc)"
+python "$BOLTZMANN_RUNNER" --spaces "OpenMP, DebugOpenMP, HIP, DebugHIP" "$BOLTZMANN_MAIN"

sbatch-scripts/amd_boltzmann.sh

@@ -0,0 +1,27 @@
+#!/bin/bash
+
+#SBATCH -J pkdb_ewald_evaluation # Job name
+#SBATCH -o ewald_job.out         # Name of stdout output file (%j expands to jobId)
+#SBATCH -N 1                         # Total number of nodes requested
+#SBATCH -n 4                         # Total number of mpi tasks requested
+#SBATCH -t 02:00:00                  # Run time (hh:mm:ss) - 1.5 hours
+#SBATCH -p mi3008x                   # Desired partition
+
+# ------------------
+# Main code section
+# ------------------
+
+if [ -z "$1" ] && [ -z "$2" ]; then
+    printf "Script requires two paths: \n\t(1) run_ewald.py script path\n\t(2) stokes1p.py of ewald benchmark.\n"
+	exit 1
+fi
+
+EWALD_MAIN="$2"
+EWALD_RUNNER="$1"
+
+eval "$(conda shell.bash hook)"
+conda activate pkdb
+
+export CXX=hipcc
+export OMP_NUM_THREADS="$(nproc)"
+python "$EWALD_RUNNER" "$EWALD_MAIN" --spaces "OpenMP, DebugOpenMP, HIP, DebugHIP"

sbatch-scripts/amd_ewald.sh

@@ -0,0 +1,27 @@
+#!/bin/bash
+
+#SBATCH -J pkdb_examinimd_evaluation # Job name
+#SBATCH -o examinimd_job.out         # Name of stdout output file (%j expands to jobId)
+#SBATCH -N 1                         # Total number of nodes requested
+#SBATCH -n 4                         # Total number of mpi tasks requested
+#SBATCH -t 02:00:00                  # Run time (hh:mm:ss) - 1.5 hours
+#SBATCH -p mi3008x                   # Desired partition
+
+# ------------------
+# Main code section
+# ------------------
+
+if [ -z "$1" ] && [ -z "$2" ]; then
+    printf "Script requires two paths: \n\t(1) run_examinimd.py script path\n\t(2) main.py of examinimd benchmark.\n"
+	exit 1
+fi
+
+EXAMINIMD_MAIN="$2"
+EXAMINIMD_RUNNER="$1"
+
+eval "$(conda shell.bash hook)"
+conda activate pkdb
+
+export CXX=hipcc
+export OMP_NUM_THREADS="$(nproc)"
+python "$EXAMINIMD_RUNNER" --spaces "OpenMP, DebugOpenMP, HIP, DebugHIP" "$EXAMINIMD_MAIN"