From 0331ea6ed3d4390e2c3b575484901ae5dc155be3 Mon Sep 17 00:00:00 2001
From: Wirawan Purwanto <wpurwant@turing.hpc.odu.edu>
Date: Thu, 28 Jan 2021 09:54:38 -0500
Subject: [PATCH] * Committed: Original user-invocable "qe-<VERSION>" from
 Wahab.

  Signatures:
    # -rwxr-xr-x 1 wpurwant users 520 2020-03-10 14:39:05 qe-6.3
    # -rwxr-xr-x 1 wpurwant users 514 2020-03-10 14:29:54 qe-6.4
    # -rwxr-xr-x 1 wpurwant users 531 2020-03-10 14:28:29 qe-6.4-intel
    # bda38c3efc9bb0f83db351924e06da43  qe-6.3
    # 2b2e9ec9c641dd60206776a5a80c75a3  qe-6.4
    # 083455403fa47897c4d6e7ce6d591f9a  qe-6.4-intel
    # 8d29ad9caa756b55747e58a06c39aa59576a896b  qe-6.3
    # 1443cdb47e4340be1106d4e80ba3dc47717d9ca1  qe-6.4
    # 1bf39ffc828cdc784658ea510fbda0602d34e237  qe-6.4-intel
---
 turing/calculations/qe/qe-6.3       | 24 ++++++++++++++++++++++++
 turing/calculations/qe/qe-6.4       | 23 +++++++++++++++++++++++
 turing/calculations/qe/qe-6.4-intel | 23 +++++++++++++++++++++++
 3 files changed, 70 insertions(+)
 create mode 100755 turing/calculations/qe/qe-6.3
 create mode 100755 turing/calculations/qe/qe-6.4
 create mode 100755 turing/calculations/qe/qe-6.4-intel

diff --git a/turing/calculations/qe/qe-6.3 b/turing/calculations/qe/qe-6.3
new file mode 100755
index 0000000..10d2b8c
--- /dev/null
+++ b/turing/calculations/qe/qe-6.3
@@ -0,0 +1,24 @@
+#!/bin/bash -l
+
+module load openmpi/3.1.4
+module load quantum-espresso/6.3
+
+name=`basename $0`
+
+if [ $# -ne 3 ]; then 
+        echo "Usage: $name [number of processors {1 - 256}] [inputfile] [outputfile]"
+	echo 
+	echo "Example: $name 4 data.in results.out"
+	exit -1
+fi
+
+#export I_MPI_PMI_LIBRARY=/cm/shared/applications/slurm/current/lib/libpmi.so
+
+nohup /shared/apps/common/slurm/19-05-0-1-l46y/bin/salloc \
+        --job-name=QE-SUB \
+        --ntasks=$1 \
+        --exclusive \
+	srun -n $1 pw.x -i $2 > $3 &
+
+disown
+
diff --git a/turing/calculations/qe/qe-6.4 b/turing/calculations/qe/qe-6.4
new file mode 100755
index 0000000..2714f67
--- /dev/null
+++ b/turing/calculations/qe/qe-6.4
@@ -0,0 +1,23 @@
+#!/bin/bash -l
+
+module load openmpi/3.1.4
+module load quantum-espresso/6.4.1
+
+name=`basename $0`
+
+if [ $# -ne 3 ]; then 
+        echo "Usage: $name [number of processors {1 - 256}] [inputfile] [outputfile]"
+	echo 
+	echo "Example: $name 4 data.in results.out"
+	exit -1
+fi
+
+#export I_MPI_PMI_LIBRARY=/cm/shared/applications/slurm/current/lib/libpmi.so
+
+nohup /shared/apps/common/slurm/current/bin/salloc \
+        --job-name=QE-SUB \
+        --ntasks=$1 \
+        --exclusive \
+	srun -n $1 pw.x -i $2 > $3 &
+
+disown
diff --git a/turing/calculations/qe/qe-6.4-intel b/turing/calculations/qe/qe-6.4-intel
new file mode 100755
index 0000000..152f826
--- /dev/null
+++ b/turing/calculations/qe/qe-6.4-intel
@@ -0,0 +1,23 @@
+#!/bin/bash -l
+
+module load intel/19 intel-mpi/2019.4.243
+module load quantum-espresso/6.4.1
+
+name=`basename $0`
+
+if [ $# -ne 3 ]; then 
+        echo "Usage: $name [number of processors {1 - 256}] [inputfile] [outputfile]"
+	echo 
+	echo "Example: $name 4 data.in results.out"
+	exit -1
+fi
+
+#export I_MPI_PMI_LIBRARY=/cm/shared/applications/slurm/current/lib/libpmi.so
+
+nohup /shared/apps/common/slurm/current/bin/salloc \
+        --job-name=QE-SUB \
+        --ntasks=$1 \
+        --exclusive \
+	srun -n $1 pw.x -i $2 > $3 &
+
+disown