:orphan: Installation on `HPC cluster `_ in Strasbourg ============================================================================================= Configuration and compilation ----------------------------- In order to find the proper software needed for configuration and compilation the following line is added to `.bashrc` :: source $HOME/modules where the file `modules` read (as of June 2013):: module delete mpi/openmpi-1.4.i11 module delete compilers/intel11 module delete libs/mkl11 module load mpi/openmpi-1.6.i13 module load compilers/intel13 module load libs/mkl13 To properly set environmental variables for the Intel MKL math library we follow instructions `here <../mkl.html>`_ and add to `.bashrc` the following lines:: export MKL_NUM_THREADS=1 export MKL_DYNAMIC="FALSE" export OMP_NUM_THREADS=1 Finally we configure and build the binary:: $ ./setup --fc=mpif90 --cc=mpicc $ cd build $ make Setting up pam -------------- In your top directory you may configure the pam run script by adding a file ``.diracrc`` with contents:: --scratch=/scratch --noarch --debugger=/usr/bin/gdb --basis="$HOME/Dirac/basis:$HOME/Dirac/basis_dalton" --profiler=/usr/bin/gprof Example run script ------------------ Here is a simple example of a run script:: #! /bin/bash #SBATCH -p pri2008 #SBATCH -A qossaue #SBATCH -t 00:10:00 #SBATCH -n 24 # xx Coeurs #SBATCH --mail-type=END #SBATCH --mail-user=trond.saue@irsamc.ups-tlse.fr . ~/.bashrc scontrol show hostname > machinelist pam --inp=HF --mol=H2O --mpi=$SLURM_NPROCS --machfile=machinelist exit 0