====== Molecular Dynamics ======

COMSOL, LAMMPS, VASP,  Wien2k

====== VASP ======

===== VASP =====

==== Modules ====

<code>
module purge
module load autotools 
module load gnu7/7.2.0 
module load openmpi3/3.0.0 
module load openblas/0.2.20
module load scalapack/2.0.2 
module load fftw/3.3.6 
module load prun

</code>

----

===== VASP =====

==== vasp.5.lib ====

<code>
ln -s makefile.linux_gfortran makefile
export CC=gcc
make
</code>

----

===== VASP 5.4.1/5.4.4 =====

==== makefile.include ====

<code>
OFLAG      = -O2 -march=broadwell

LIBDIR     = /opt/ohpc/pub/libs/gnu7/openblas/0.2.20/lib

BLAS       = -L$(LIBDIR) -lopenblas

LAPACK     =

BLACS      =

SCALAPACK  = -L$(LIBDIR) -lscalapack $(BLACS)

FFTW       ?= /opt/ohpc/pub/libs/gnu7/openmpi3/fftw/3.3.6

</code>

----

===== VASP 5.4.1/5.4.4 =====

==== Compile ====

<code>
make all
</code>
==== If you have to recompile ====

<code>
make veryclean
make all
</code>
==== To build only specific version ====

<code>
make std
</code>

----

===== VASP 5.4.1/5.4.4 =====

==== Job script ====

''%%/opt/ohpc/pub/examples/slurm/mul/vasp%%''

<code>
#!/bin/bash
#
#SBATCH -J vasp
#SBATCH -N 2
#SBATCH -o job.%j.out
#SBATCH -p E5-2690v4
#SBATCH -q E5-2690v4-batch
#SBATCH --ntasks-per-node=28
#SBATCH --threads-per-core=1
#SBATCH --mem=16G

export OMP_NUM_THREADS=1

exe=/path/to/my/vasp/vasp.5.4.4/bin/vasp_std

time mpirun -np $SLURM_NPROCS $exe

</code>

----

====== LAMMPS ======

===== LAMMPS =====

''%%/opt/ohpc/pub/examples/slurm/mul/lammps%%''

<code>
#!/bin/bash
#
#SBATCH -J lammps 
#SBATCH -N 2
#SBATCH -o job.%j.out
#SBATCH -p E5-2690v4
#SBATCH -q E5-2690v4-batch
#SBATCH --ntasks-per-node=28
#SBATCH --threads-per-core=1
#SBATCH --mem=16G

module purge
module load lammps

mpirun -np $SLURM_NTASKS lmp_mul -in ./in.put
</code>

----

====== Wien2k ======


----

===== Wien2k =====

Example job script in:

<code>
/opt/ohpc/pub/examples/slurm/mul/wien2k
</code>

----