Molecular Dynamics
COMSOL, LAMMPS, VASP, Wien2k
VASP
VASP
Modules
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
VASP
vasp.5.lib
ln -s makefile.linux_gfortran makefile export CC=gcc make
VASP 5.4.1/5.4.4
makefile.include
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
VASP 5.4.1/5.4.4
Compile
make all
If you have to recompile
make veryclean make all
To build only specific version
make std
VASP 5.4.1/5.4.4
Job script
/opt/ohpc/pub/examples/slurm/mul/vasp
#!/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
LAMMPS
LAMMPS
/opt/ohpc/pub/examples/slurm/mul/lammps
#!/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
Wien2k
Wien2k
Example job script in:
/opt/ohpc/pub/examples/slurm/mul/wien2k