Posts

In setting up the ABACUS in the module system, you can download the modified createmodule.sh script.

Before we do it, we assume that Intel oneapi toolkit has been correctly installed and activated using source /opt/intel/oneapi/setvars.sh. Installation using Intel oneapi toolkit Show the file structure of the vasp package $ tree -L 1 . ├── arch ├── bin ├── build ├── makefile ├── makefile.include ├── README.md ├── src ├── testsuite └── tools 7 directories, 3 files Copy the makefile_include given in the arch directory to the top directory. This is what is normally done. However, here I use the makefile_include from page in vasp wiki, click makefile.include.oneapi_omp, which reads # Default precompiler options CPP_OPTIONS = -DHOST=\"LinuxIFC\" \ -DMPI -DMPI_BLOCK=8000 -Duse_collective \ -DscaLAPACK \ -DCACHE_SIZE=4000 \ -Davoidalloc \ -Dvasp6 \ -Duse_bse_te \ -Dtbdyn \ -Dfock_dblbuf \ -D_OPENMP CPP = fpp -f_com=no -free -w0 $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS) FC = mpiifort -fc=ifx -qopenmp FCL = mpiifort -fc=ifx FREE = -free -names lowercase FFLAGS = -assume byterecl -w OFLAG = -O2 OFLAG_IN = $(OFLAG) DEBUG = -O0 OBJECTS = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o OBJECTS_O1 += fftw3d.o fftmpi.o fftmpiw.o OBJECTS_O2 += fft3dlib.o # For what used to be vasp.5.lib CPP_LIB = $(CPP) FC_LIB = $(FC) CC_LIB = icx CFLAGS_LIB = -O FFLAGS_LIB = -O1 FREE_LIB = $(FREE) OBJECTS_LIB = linpack_double.o # For the parser library CXX_PARS = icpx LLIBS = -lstdc++ ## ## Customize as of this point! Of course you may change the preceding ## part of this file as well if you like, but it should rarely be ## necessary ... ## # When compiling on the target machine itself, change this to the # relevant target when cross-compiling for another architecture VASP_TARGET_CPU ?= -xHOST FFLAGS += $(VASP_TARGET_CPU) # Intel MKL (FFTW, BLAS, LAPACK, and scaLAPACK) # (Note: for Intel Parallel Studio's MKL use -mkl instead of -qmkl) FCL += -qmkl MKLROOT ?= /path/to/your/mkl/installation LLIBS += -L$(MKLROOT)/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 INCS =-I$(MKLROOT)/include/fftw # HDF5-support (optional but strongly recommended) #CPP_OPTIONS+= -DVASP_HDF5 #HDF5_ROOT ?= /path/to/your/hdf5/installation #LLIBS += -L$(HDF5_ROOT)/lib -lhdf5_fortran #INCS += -I$(HDF5_ROOT)/include # For the VASP-2-Wannier90 interface (optional) #CPP_OPTIONS += -DVASP2WANNIER90 #WANNIER90_ROOT ?= /path/to/your/wannier90/installation #LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier # For the fftlib library (hardly any benefit in combination with MKL's FFTs) #FCL = mpiifort fftlib.o -qmkl #CXX_FFTLIB = icpc -qopenmp -std=c++11 -DFFTLIB_USE_MKL -DFFTLIB_THREADSAFE #INCS_FFTLIB = -I./include -I$(MKLROOT)/include/fftw #LIBS += fftlib Then make will generate three executables $ tree bin/ bin/ ├── vasp_gam ├── vasp_ncl └── vasp_std 1 directory, 3 files Next, one should be able to use them. ...

version 7.2.2-release export NWCHEM_TOP=$PWD export NWCHEM_TARGET=LINUX64 export USE_MPI=y export NWCHEM_MODULES="all python" #MRCC_METHODS can be set to request the multireference coupled cluster capability to be included in the code, e.g. export MRCC_METHODS=y #TRUE #CCSDTQ can be set to request the CCSDTQ method and its derivatives to be included in the code, e.g. #export CCSDTQ=TRUE export PYTHONVERSION=3.11 export BLASOPT="-lopenblas -lpthread -lrt" export LAPACK_LIB=$BLASOPT export SCALAPACK_SIZE=4 export SCALAPACK="-lscalapack-openmpi" export BLAS_SIZE=4 export USE_64TO32=y export FC=gfortran export CC=gcc cd $NWCHEM_TOP/src #make clean make nwchem_config make 64_to_32 make -j 4 >& make.log