This page is read only. You can view the source, but not change it. Ask your administrator if you think this is wrong. ====== 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> ---- doku/molecular_dynamics.txt Last modified: 2021/10/22 09:02by ir