From 8ee62af32d30a105c733d01dad4b9a86820853d3 Mon Sep 17 00:00:00 2001
From: haidi <haidi@hfut.edu.cn>
Date: Mon, 29 Jun 2020 01:00:15 +0800
Subject: [PATCH] add new shell submit and make

---
 shell/prepare_vasp_input.sh    | 20 +++++++++++++++
 shell/slurm-submit-parallel.sh | 46 ++++++++++++++++++++++++++++++++++
 2 files changed, 66 insertions(+)
 create mode 100644 shell/prepare_vasp_input.sh
 create mode 100644 shell/slurm-submit-parallel.sh

diff --git a/shell/prepare_vasp_input.sh b/shell/prepare_vasp_input.sh
new file mode 100644
index 0000000..8718941
--- /dev/null
+++ b/shell/prepare_vasp_input.sh
@@ -0,0 +1,20 @@
+path=`pwd`
+list=`ls -d $path/prim-*/*.vasp`
+kk=1
+for i in $list
+do
+  if [ ! -d $path/$kk ];then
+    mkdir $path/$kk
+  fi
+   
+  cd $path/$kk
+  rm -f POSCAR INCAR POTCAR
+  ln -s $i POSCAR
+  ln -s $path/INCAR .
+  ele=`sed -n 6p POSCAR`
+  for i in $ele
+  do
+  cat $path/POT_$i >>POTCAR
+  done
+  let kk=kk+1
+done
diff --git a/shell/slurm-submit-parallel.sh b/shell/slurm-submit-parallel.sh
new file mode 100644
index 0000000..aa25cc7
--- /dev/null
+++ b/shell/slurm-submit-parallel.sh
@@ -0,0 +1,46 @@
+path=`pwd`
+if [ ! -d $path/job ];then
+  mkdir $path/job
+fi
+group_size=5
+total_task=1495
+numb_task=`python -c "print(int($total_task/$group_size)-1)"`
+echo $numb_task
+list=`seq 0 $numb_task`
+for i in $list
+do 
+  k1=`echo "${group_size}*$i+1" | bc`
+  k2=`echo "${group_size}*($i+1)" | bc`
+  echo $k1 $k2
+cat>$path/job/job-${i}-opt.sub<<!
+#!/usr/bin/bash
+#SBATCH --nodes=1
+#SBATCH --ntasks-per-node=28
+#SBATCH --partition=cpu
+#SBATCH --get-user-env
+#SBATCH --job-name=AlMg-$i
+#SBATCH --output=out-$i
+#SBATCH --error=err-$i
+#SBATCH --mem=200G
+module load intel/2018.4
+module load vasp/5.4.4
+
+
+!
+  for kk in `seq $k1 $k2`
+  do
+cat>>$path/job/job-${i}-opt.sub<<!
+echo -----------sys-$kk----------
+if [ -f $path/$kk/tago ];then
+   echo "ok"
+else
+   cd $path/$kk/
+   mpirun -np 28 vasp_std > runlog
+   touch tago
+fi
+
+!
+  done
+cd $path/job
+#sbatch job-${i}-opt.sub
+done