--- A/makefile.include 2023-03-13 21:27:27.603020557 -0400 +++ B/makefile.include 2023-03-13 21:27:09.654568807 -0400 @@ -13,7 +13,7 @@ CPP = fpp -f_com=no -free -w0 $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS) FC = mpif90 -qopenmp -FCL = mpif90 +FCL = mpif90 -qopenmp FREE = -free -names lowercase @@ -49,19 +49,19 @@ # When compiling on the target machine itself, change this to the # relevant target when cross-compiling for another architecture -VASP_TARGET_CPU ?= -xHOST +VASP_TARGET_CPU ?= -xcore-avx2 FFLAGS += $(VASP_TARGET_CPU) # Intel MKL for FFTW, BLAS, LAPACK, and scaLAPACK # (Note: for Intel Parallel Studio's MKL use -mkl instead of -qmkl) -FCL += -qmkl -MKLROOT ?= /path/to/your/mkl/installation +FCL += -mkl=sequential +MKLROOT ?= INCS =-I$(MKLROOT)/include/fftw # Use a separate scaLAPACK installation (optional but recommended in combination with OpenMPI) # Comment out the two lines below if you want to use scaLAPACK from MKL instead -SCALAPACK_ROOT ?= /path/to/your/scalapack/installation -LLIBS += -L${SCALAPACK_ROOT}/lib -lscalapack +SCALAPACK_ROOT ?= +LLIBS += -L$(MKLROOT)/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 # HDF5-support (optional but strongly recommended) #CPP_OPTIONS+= -DVASP_HDF5 @@ -70,9 +70,9 @@ #INCS += -I$(HDF5_ROOT)/include # For the VASP-2-Wannier90 interface (optional) -#CPP_OPTIONS += -DVASP2WANNIER90 -#WANNIER90_ROOT ?= /path/to/your/wannier90/installation -#LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier +CPP_OPTIONS += -DVASP2WANNIER90 +WANNIER90_ROOT ?= +LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier # For the fftlib library (hardly any benefit in combination with MKL's FFTs) #CPP_OPTION += -Dsysv