Reorganized slurm examples, re-named readme files

challenges/jobarray/jobarrayreadme.md

-
-Job Array instructions 

challenges/slurm-qe/Quantum_Espresso_Example/in → challenges/slurm/data/in

@@ -9,8 +9,9 @@
   tprnfor = .false.,
   outdir = './',
   wfcdir = './',
-  pseudo_dir = './pseudo/'
-  disk_io = 'low'
+  pseudo_dir = '../data/pseudo/'
+  disk_io = 'none'
+  max_seconds = 120
 /
 &system
   ibrav = 0

challenges/slurm-qe/Quantum_Espresso_Example/in2 → challenges/slurm/data/in2

@@ -9,8 +9,9 @@
   tprnfor = .false.,
   outdir = './',
   wfcdir = './',
-  pseudo_dir = './pseudo/'
-  disk_io = 'low'
+  pseudo_dir = '../data/pseudo/'
+  disk_io = 'none'
+  max_seconds = 120
 /
 &system
   ibrav = 0

challenges/slurm/example1/ex1_job_script.pbs

+#!/bin/bash
+
+#PBS -N spring-training-ex1
+
+#PBS -A birthright-burst
+#PBS -w group_list=cades-birthright
+#PBS -q batch
+#PBS -l qos=burst
+
+#PBS -l nodes=1:ppn=32
+#PBS -l mem=10g
+#PBS -l walltime=30:00
+
+module purge
+module load PE-intel
+module load QE
+
+mpirun pw.x -in ../data/in

challenges/slurm/example2/ex2_job_script.pbs

+#!/bin/bash
+
+#PBS -N spring-training-ex2
+#PBS -A birthright-burst
+#PBS -w group_list=cades-birthright
+#PBS -q batch
+#PBS -l qos=burst
+#PBS -l nodes=1:ppn=32
+#PBS -l mem=100g
+#PBS -l walltime=30:00
+#PBS -a 0-1%2
+
+module purge
+module load PE-intel
+module load QE
+
+input_files=(in in2)
+mpirun pw.x -in "${input_files[$SLURM_ARRAY_TASK_ID]}"

challenges/slurm/solutions/example1/ex1_job_script.sbatch

+#!/bin/bash
+
+#SBATCH -J spring-training-ex1
+
+#SBATCH -A birthright
+#SBATCH -p burst
+
+#SBATCH -N 2
+#SBATCH -n 32
+#SBATCH -c 1
+#SBATCH --mem=0
+#SBATCH -t 00:30:00
+
+export OMP_NUM_THREADS=1
+
+module purge
+module load PE-intel
+module load QE
+
+mpirun pw.x -in ./in

challenges/slurm-qe/Quantum_Espresso_Example/qe_example.sh → challenges/slurm/solutions/example2/ex2_job_script.sbatch

 #!/bin/bash
-#SBATCH -A staff
-#SBATCH -p high_mem
-#SBATCH -N 2
+
+#SBATCH -J spring-training-ex2
+
+#SBATCH -A birthright
+#SBATCH -p burst
+
+#SBATCH -N 1
 #SBATCH -n 32
 #SBATCH -c 1
 #SBATCH --mem=0
-#SBATCH -J espresso-test
-#SBATCH -o QE-job-%A-task-%a.out
 #SBATCH -t 00:30:00
 #SBATCH -a 0-1%2
 
@@ -17,7 +19,4 @@ module load PE-intel
 module load QE
 
 input_files=(in in2)
-
-echo "Input File: ${input_files[$SLURM_ARRAY_TASK_ID]}"
-
 mpirun pw.x -in "${input_files[$SLURM_ARRAY_TASK_ID]}"