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--- tcr_sri002 [2020/04/26 21:40] – tmatejuk
+++ tcr_sri002 [2023/08/01 01:08] (current) – external edit 127.0.0.1
@@ Line 36: / Line 36: @@
 ==== sbatch example ====
 Use Quantum Espresso 6.5. This description assumes that path to binaries is ''/home/users/${USER}/soft/qe-6.5/bin'' . Use bellow ''qe-test.sbatch'' file to run computation.
-  #!/bin/bash
+  #!/bin/bash -l
   #SBATCH --job-name="qe-test_N2_n32"
   #SBATCH --nodes=2                   # number of computing_nodes
@@ Line 47: / Line 47: @@
   WORKDIR="/home/users/${USER}/soft_tests/qe_run_`date +%s`_${RANDOM}/"
   mkdir -p ${WORKDIR}
+  cd ${WORKDIR}
   export BIN_DIR="/home/users/${USER}/soft/qe-6.5/bin"
   export PATH=${BIN_DIR}:$PATH
   export PSEUDO_DIR=${WORKDIR}
   export TMP_DIR="/tmp"
-  mkdir -p ${WORKDIR}
-  cd ${WORKDIR}
   #copy input files and pseudo files to ${WORKDIR}
   cp /home/users/${USER}/downloads/quantum_espresso_input_files/* ${WORKDIR}

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