5.4.4 Installation | Vasp

mkdir ~/vasp_test cd ~/vasp_test cp ../vasp.5.4.4/vasp_std .

FFLAGS = -assume byterecl -O2 -xHost -ip -no-prec-div -no-prec-sqrt -ftz -align all FCLFLAGS = -O2 -xHost -ip -no-prec-div -no-prec-sqrt -ftz -align all

CPP = fpp -f_com=no -free -w0 $ $(FUFFIX) $ $(SUFFIX) $(CPP_OPTIONS) vasp 5.4.4 installation

| Error | Probable Cause | Solution | |-------|----------------|----------| | mpif90: command not found | MPI module not loaded | module load intelmpi | | error #7002: Error in opening the compiled module file | Missing module dependency | make veryclean; make | | undefined reference to sgemm_ | BLAS missing or wrong name mangling | Add -DAdd_ or -DUnderscore to CPPFLAGS | | relocation truncated to fit: R_X86_64_PC32 | Too many symbols; large arrays | Add -mcmodel=medium to FFLAGS |

Performance tips

INCS = -I$(FFTW_ROOT)/include

mpirun -np 4 ./bin/vasp_std

make veryclean