--- /dev/shm/easybuild/build/VASP/6.4.3/NVHPC-24.3-CUDA-12.3.0-CUDA-12.3.0/vasp.6.4.3/arch/makefile.include.nvhpc_acc.orig 2024-09-02 12:36:45.568074002 +0200 +++ /dev/shm/easybuild/build/VASP/6.4.3/NVHPC-24.3-CUDA-12.3.0-CUDA-12.3.0/vasp.6.4.3/arch/makefile.include.nvhpc_acc 2024-09-02 12:39:29.127787237 +0200 @@ -17,8 +17,8 @@ # N.B.: you might need to change the cuda-version here # to one that comes with your NVIDIA-HPC SDK CC = mpicc -acc -gpu=cc60,cc70,cc80,cuda11.8 -FC = mpif90 -acc -gpu=cc60,cc70,cc80,cuda11.8 -FCL = mpif90 -acc -gpu=cc60,cc70,cc80,cuda11.8 -c++libs +FC = mpif90 -acc -gpu=cc60,cc70,cc80,cuda12.3 +FCL = mpif90 -acc -gpu=cc60,cc70,cc80,cuda12.3 -c++libs FREE = -Mfree @@ -61,19 +61,19 @@ # Specify your NV HPC-SDK installation (mandatory) #... first try to set it automatically -NVROOT =$(shell which nvfortran | awk -F /compilers/bin/nvfortran '{ print $$1 }') +#NVROOT =$(shell which nvfortran | awk -F /compilers/bin/nvfortran '{ print $$1 }') # If the above fails, then NVROOT needs to be set manually -#NVHPC ?= /opt/nvidia/hpc_sdk -#NVVERSION = 21.11 -#NVROOT = $(NVHPC)/Linux_x86_64/$(NVVERSION) +NVHPC ?= ${EBROOTNVHPC} +NVVERSION = ${EBVERSIONNVHPC} +NVROOT = $(NVHPC)/Linux_x86_64/$(NVVERSION) ## Improves performance when using NV HPC-SDK >=21.11 and CUDA >11.2 -#OFLAG_IN = -fast -Mwarperf -#SOURCE_IN := nonlr.o +OFLAG_IN = -fast -Mwarperf +SOURCE_IN := nonlr.o # Software emulation of quadruple precsion (mandatory) -QD ?= $(NVROOT)/compilers/extras/qd +QD ?= ${EBROOTQD} LLIBS += -L$(QD)/lib -lqdmod -lqd INCS += -I$(QD)/include/qd @@ -89,7 +89,7 @@ LLIBS += $(SCALAPACK) $(LAPACK) $(BLAS) # FFTW (mandatory) -FFTW_ROOT ?= /path/to/your/fftw/installation +FFTW_ROOT ?= ${EBROOTFFTWMPI} LLIBS += -L$(FFTW_ROOT)/lib -lfftw3 INCS += -I$(FFTW_ROOT)/include @@ -99,10 +99,10 @@ #LLIBS += -cudalib=cusolvermp,cublasmp -lnvhpcwrapcal # HDF5-support (optional but strongly recommended) -#CPP_OPTIONS+= -DVASP_HDF5 -#HDF5_ROOT ?= /path/to/your/hdf5/installation -#LLIBS += -L$(HDF5_ROOT)/lib -lhdf5_fortran -#INCS += -I$(HDF5_ROOT)/include +CPP_OPTIONS+= -DVASP_HDF5 +HDF5_ROOT ?= ${EBROOTHDF5} +LLIBS += -L$(HDF5_ROOT)/lib -lhdf5_fortran +INCS += -I$(HDF5_ROOT)/include # For the VASP-2-Wannier90 interface (optional) #CPP_OPTIONS += -DVASP2WANNIER90