diff --git a/turing/calculations/qe/qe-6.3 b/turing/calculations/qe/qe-6.3 new file mode 100755 index 0000000..10d2b8c --- /dev/null +++ b/turing/calculations/qe/qe-6.3 @@ -0,0 +1,24 @@ +#!/bin/bash -l + +module load openmpi/3.1.4 +module load quantum-espresso/6.3 + +name=`basename $0` + +if [ $# -ne 3 ]; then + echo "Usage: $name [number of processors {1 - 256}] [inputfile] [outputfile]" + echo + echo "Example: $name 4 data.in results.out" + exit -1 +fi + +#export I_MPI_PMI_LIBRARY=/cm/shared/applications/slurm/current/lib/libpmi.so + +nohup /shared/apps/common/slurm/19-05-0-1-l46y/bin/salloc \ + --job-name=QE-SUB \ + --ntasks=$1 \ + --exclusive \ + srun -n $1 pw.x -i $2 > $3 & + +disown + diff --git a/turing/calculations/qe/qe-6.4 b/turing/calculations/qe/qe-6.4 new file mode 100755 index 0000000..2714f67 --- /dev/null +++ b/turing/calculations/qe/qe-6.4 @@ -0,0 +1,23 @@ +#!/bin/bash -l + +module load openmpi/3.1.4 +module load quantum-espresso/6.4.1 + +name=`basename $0` + +if [ $# -ne 3 ]; then + echo "Usage: $name [number of processors {1 - 256}] [inputfile] [outputfile]" + echo + echo "Example: $name 4 data.in results.out" + exit -1 +fi + +#export I_MPI_PMI_LIBRARY=/cm/shared/applications/slurm/current/lib/libpmi.so + +nohup /shared/apps/common/slurm/current/bin/salloc \ + --job-name=QE-SUB \ + --ntasks=$1 \ + --exclusive \ + srun -n $1 pw.x -i $2 > $3 & + +disown diff --git a/turing/calculations/qe/qe-6.4-intel b/turing/calculations/qe/qe-6.4-intel new file mode 100755 index 0000000..152f826 --- /dev/null +++ b/turing/calculations/qe/qe-6.4-intel @@ -0,0 +1,23 @@ +#!/bin/bash -l + +module load intel/19 intel-mpi/2019.4.243 +module load quantum-espresso/6.4.1 + +name=`basename $0` + +if [ $# -ne 3 ]; then + echo "Usage: $name [number of processors {1 - 256}] [inputfile] [outputfile]" + echo + echo "Example: $name 4 data.in results.out" + exit -1 +fi + +#export I_MPI_PMI_LIBRARY=/cm/shared/applications/slurm/current/lib/libpmi.so + +nohup /shared/apps/common/slurm/current/bin/salloc \ + --job-name=QE-SUB \ + --ntasks=$1 \ + --exclusive \ + srun -n $1 pw.x -i $2 > $3 & + +disown