Docs: add the readme and running scripts for examples/md

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
+

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

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