VASP

 

---

(1) OmniPath (OPA): std, sky, hf, mycas/freecas, mysky/freesky

 

   module purge

    module load vasp/5.4.4

    export OMP_NUM_THREADS=1

    export MKL_NUM_HTREADS=1

    ulimit -s unlimited

    unset I_MPI_PMI_LIBRARY

    srun --mpi=pmi2 vasp_std > vasp.out

 

 

---

(2) InfiniBand (IB) : mystdcasXXX/freestdcas

 

    module purge

    module load vasp/5.4.4

    export OMP_NUM_THREADS=1

    export MKL_NUM_HTREADS=1

    ulimit -s unlimited

    unset I_MPI_PMI_LIBRARY

    export I_MPI_FABRICS=dapl

    srun --mpi=pmi2 vasp_std > vasp.out

 

 

---

(3) Loria IB: mystdepycloria/freestdepyc

 

    module purge

    module load vasp/5.4.4

    export OMP_NUM_THREADS=1

    export MKL_NUM_HTREADS=1

    ulimit -s unlimited

    unset I_MPI_PMI_LIBRARY

    export SLURM_CPU_BIND=none

    srun --mpi=pmi2 vasp_std > vasp.out