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awoonga node only module load mkl/2017.3 module load intel/2017.4 module load lapack/3.6.0 cp arch/makefile.include.linux_intel_serial makefile.include vi makefile.include Add this: MKLROOT=/opt/intel/composer_xe_2017.4/mkl make 2>&1 | tee makeLog.txt |
Sample PBS script
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#!/bin/bash
#PBS -m abe
#PBS -N C3N4-Si-Ring
#PBS -m abe
#PBS -M YourEmail@griffith.edu.au
#PBS -l select=1:ncpus=4:mpiprocs=4:mem=64gb
#PBS -l walltime=24:00:00
cd $PBS_O_WORKDIR
module load intel-cc-11/11.1.072
module load intel-mpi/4.0.0.027
module load intel-fc-11/11.1.072
module load fftw/3.2.2-intel
module load mkl/mkl_composer_xe_2017.4
module load vasp/5.4.4.vasp-mpi-intel
alias vasp="vasp_std"
ulimit -s unlimited
mpirun vasp_std < /dev/null > vasp.debug |