Issues can arise, but most are resolvable.
Mixed compiler versions or leftover objects. Solution: make veryclean and re-extract from tarball.
Compare outputs with reference files in testsuite/references/ . vasp 5.4.4 installation
This creates vasp_std in the parent directory. Wait 5–30 minutes depending on your CPU.
ls -l bin/ # Output should show: vasp_std, vasp_gam, vasp_ncl Use code with caution. 5. Environment Variables and Paths Issues can arise, but most are resolvable
cp ~/software/vasp.5.4.4/testsuite/tests/si_base/POSCAR . cp ~/software/vasp.5.4.4/testsuite/tests/si_base/INCAR . cp ~/software/vasp.5.4.4/testsuite/tests/si_base/KPOINTS . cp ~/software/vasp.5.4.4/testsuite/tests/si_base/POTCAR_Si . mv POTCAR_Si POTCAR
LLIBS = -acc -gpu=cc70 -cudalib=cublas,cusolver,cufft,nccl -lblas -llapack ls -l bin/ # Output should show: vasp_std,
(e.g., for Linux):
vasp_std : The standard parallel version for general bulk calculations.
# Precompiler options CPP_OPTIONS = -DHOST=\"LinuxIFC\" \ -DMPI -Duse_collective -DMPI_BLOCK=8000 \ -DscaLAPACK -DCACHE_SIZE=4000 \ -Davoidalloc -Duse_bse_te \ -Dtbdyn -Dfock_dblbuf
To compile all three versions simultaneously, execute the following command: make all Use code with caution.