From f4000c1d129f8c0d52e1e0112221aa8d1afa7a74 Mon Sep 17 00:00:00 2001
From: root <pxlppq007@163.com>
Date: Fri, 30 Sep 2022 17:11:08 +0800
Subject: [PATCH] Docs: add the readme and running scripts for examples/md

---
 examples/md/README                     | 11 +++++++++++
 examples/md/lcao_gammaonly_Sn64/run.sh | 23 +++++++++++++++++++++++
 examples/md/runall.sh                  | 11 +++++++++++
 3 files changed, 45 insertions(+)
 create mode 100644 examples/md/README
 create mode 100644 examples/md/lcao_gammaonly_Sn64/run.sh
 create mode 100644 examples/md/runall.sh

diff --git a/examples/md/README b/examples/md/README
new file mode 100644
index 0000000000..917d775e47
--- /dev/null
+++ b/examples/md/README
@@ -0,0 +1,11 @@
+/*******************************************************************************/
+/
+/ These are the examples of ABACUS program.
+/
+/*******************************************************************************/
+
+These examples show how to do a md calculation.
+One can set 'calculation' to be 'md' or 'sto-md' to do the MD calculation.
+
+More detail introduction can be found in ../../docs/advanced/md.md
+
diff --git a/examples/md/lcao_gammaonly_Sn64/run.sh b/examples/md/lcao_gammaonly_Sn64/run.sh
new file mode 100644
index 0000000000..8094800f17
--- /dev/null
+++ b/examples/md/lcao_gammaonly_Sn64/run.sh
@@ -0,0 +1,23 @@
+#!/bin/bash
+
+ABACUS_PATH=$(awk -F "=" '$1=="ABACUS_PATH"{print $2}' ../../SETENV)
+ABACUS_NPROCS=$(awk -F "=" '$1=="ABACUS_NPROCS"{print $2}' ../../SETENV)
+ABACUS_THREADS=$(awk -F "=" '$1=="ABACUS_THREADS"{print $2}' ../../SETENV)
+
+cp INPUT_0 INPUT
+OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee md0.output
+cp OUT.ABACUS/running_md.log running_md0.log
+cp INPUT_1 INPUT
+OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee md1.output
+cp OUT.ABACUS/running_md.log running_md1.log
+cp INPUT_2 INPUT
+OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee md2.output
+cp OUT.ABACUS/running_md.log running_md2.log
+cp INPUT_3 INPUT
+OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee md3.output
+cp OUT.ABACUS/running_md.log running_md3.log
+cp INPUT_4 INPUT
+OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee md4.output
+cp OUT.ABACUS/running_md.log running_md4.log
+
+rm INPUT
diff --git a/examples/md/runall.sh b/examples/md/runall.sh
new file mode 100644
index 0000000000..014c2cd5b2
--- /dev/null
+++ b/examples/md/runall.sh
@@ -0,0 +1,11 @@
+#!/bin/bash
+
+for ii in *
+do
+	if [ -d $ii ];then
+		cd ${ii}
+		echo "RUN: ${ii}"
+		bash run.sh
+		cd ..
+	fi
+done