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module purge module load intel-mpi/4.0.0.027 module load intel-tools-11/11.1.072 module load fftw/3.2.2-intel cd /sw/VASP/5.4.1/intel-serial cp arch/makefile.include.linux_intel_serial makefile.include vi makefile.include Add this: MKLROOT=/sw/sdev/intel/Compiler/11.1/072/mkl make This will build the standard, gamma-only, and non-collinear version of VASP one after the other. Patch ===== module load vasp/5.4.1vasp-intel-serial cd /sw/VASP/5.4.1/intel-serial gunzip the patch e.g gunzip patch.5.4.1.03082016.gz patch -p0 < patch.5.4.1.14032016 patch -p0 <patch.5.4.1.03082016 |