For Quantum Espresso: #!/bin/bash #PBS -l nodes=1:ppn=8 #PBS -N test #PBS -q default module load compilers/mpich/4.0.3 compilers/gnu/7.3.0 libs/OpenBLAS/0.3.21 export PATH=/apps/tools/espresso/7.0/bin:$PATH cd $PBS_O_WORKDIR inp=test.in mpirun -np 8 pw.x < $inp > ${inp%.in}.out exit 1
Can you please do the PBS job scheduler scripting for Quantum Espresso ?🙏🏻
@quantumguruji
For Quantum Espresso: #!/bin/bash #PBS -l nodes=1:ppn=8 #PBS -N test #PBS -q default module load compilers/mpich/4.0.3 compilers/gnu/7.3.0 libs/OpenBLAS/0.3.21 export PATH=/apps/tools/espresso/7.0/bin:$PATH cd $PBS_O_WORKDIR inp=test.in mpirun -np 8 pw.x < $inp > ${inp%.in}.out exit 1