add subsubsamplewfnq.V3.sh

Author: MarioAndWario

Diff for: subsubsamplewfnq.V3.sh

@@ -0,0 +1,116 @@
+#!/bin/bash
+#SBATCH --partition=debug
+#SBATCH --nodes=10
+#SBATCH --time=00:30:00
+#SBATCH --job-name=my_job
+#SBATCH --license=SCRATCH
+#SBATCH -C haswell
+
+# This script will submit several jobs to generate chi0mat.h5 for each subsampling qpoint
+# We need to setup template and cc_q0s.inp to proceed
+RUN="srun -n 320"
+iq_start=1
+iq_end=3
+NKPOOL=10
+DirTemplate="template"
+#Qfile="cc_q0s.inp"
+#DirWFNmq="/scratch1/03355/tg826544/InSe/semicore/6x6x1/WFNmq/"
+#FILE_WFNmq="WFNmq.h5"
+DirCurrent=$(pwd)
+for ((iq=${iq_start};iq<=${iq_end};iq++))
+do
+    KPFILE=kpoints_wfnmq_${iq}.dat
+    d1kvector=$(sed -n "3 p" ./klib/${KPFILE} | awk '{print $1}')
+    d2kvector=$(sed -n "3 p" ./klib/${KPFILE} | awk '{print $2}')
+    d3kvector=$(sed -n "3 p" ./klib/${KPFILE} | awk '{print $3}')
+    echo "iq = ${iq} : ${d1kvector} ${d2kvector} ${d3kvector}"
+    DirName="Q${iq}"
+    if [ -d ${DirName} ]; then
+        echo "${DirName} exist."
+    else
+        cp -r ${DirTemplate} ${DirName}
+    fi
+    cd $DirName
+
+    # QE calculation
+    INPUT="QE.in"
+    OUTPUT="QE.out"
+    EXENAME="pw.x -nk ${NKPOOL}"
+    cp ../klib/${KPFILE} ./KP.q
+
+    if [ -f "${OUTPUT}" ]; then
+        if [ -z "$(grep "JOB DONE." ${OUTPUT})" ]; then
+            echo "${OUTPUT} did not finish, restart ${EXENAME} calculation"
+            DO_RUN_QE="T"
+        else
+            echo "Finished. Skip this ${EXENAME} calculation..."
+            DO_RUN_QE="F"
+        fi
+    else
+        DO_RUN_QE="T"
+    fi
+
+    if [ ${DO_RUN_QE} == "T" ]; then
+        echo "Start ${EXENAME} calculation"
+        qassemble.sh
+        # sleep 2
+        # ${RUN} ${EXENAME} < ${INPUT} > ${OUTPUT} 2>&1
+        # if [ ! -z "$(grep "TOTAL:" ${OUTPUT})" ]; then
+        #     echo "Finish ${EXENAME} calculation"
+        # fi
+    fi
+
+    # PW2BGW calculation
+    INPUT="pw2bgw.inp"
+    sed -i "/^  wfng_dk1 =/c\  wfng_dk1 = ${d1kvector}" pw2bgw.inp
+    sed -i "/^  wfng_dk2 =/c\  wfng_dk2 = ${d2kvector}" pw2bgw.inp
+    sed -i "/^  wfng_dk3 =/c\  wfng_dk3 = ${d3kvector}" pw2bgw.inp
+
+    OUTPUT="pw2bgw.out"
+    EXENAME="pw2bgw.x -nk 1"
+
+    if [ ${DO_RUN_QE} == "F" ]; then
+        if [ -f "${OUTPUT}" ]; then
+            if [ -z "$(grep "JOB DONE." ${OUTPUT})" ]; then
+                echo "${OUTPUT} did not finish, restart ${EXENAME} calculation"
+                DO_RUN="T"
+            else
+                echo "Finished. Skip this ${EXENAME} calculation..."
+                DO_RUN="F"
+            fi
+        else
+            DO_RUN="T"
+        fi
+    else
+        echo "QE is fresh, do pw2bgw anyway."
+        DO_RUN="T"
+    fi
+
+    if [ ${DO_RUN} == "T" ]; then
+        echo "Start ${EXENAME} calculation"
+        # ${RUN} ${EXENAME} < ${INPUT} > ${OUTPUT} 2>&1
+        # if [ ! -z "$(grep "TOTAL:" ${OUTPUT})" ]; then
+        #     echo "Finish ${EXENAME} calculation"
+        # fi
+    fi
+
+    # # WFN2HDF calculation
+    # OUTPUT="wfn2hdf.out"
+    # EXENAME="wfn2hdf.x BIN WFN WFN.h5"
+
+    # if [ -f "${OUTPUT}" ]; then
+    #     if [ -z "$(grep "JOB DONE." ${OUTPUT})" ]; then
+    #         echo "${OUTPUT} did not finish, restart ${EXENAME} calculation"
+    #         DO_RUN="T"
+    #     else
+    #         echo "Finished. Skip this ${EXENAME} calculation..."
+    #         DO_RUN="F"
+    #     fi
+    # else
+    #     DO_RUN="T"
+    # fi
+
+    echo "============================="
+
+    cd ${DirCurrent}
+done