Quantum Espresso¶
This is the Quantum Espresso local installation recipe. Tested with Quantum Espresso 7.2
Note
This software can also be installed via spack (package name quantumespresso), see general instructions here.
1. Unzip
2. Load necessary modules:
3. Edit the make.inc file
cd into the quantum espresso folder and edit the make.inc file as such:
# make.inc. Generated from make.inc.in by configure.
# compilation rules
.SUFFIXES :
.SUFFIXES : .o .c .f90 .h .fh
# most fortran compilers can directly preprocess c-like directives: use
# $(MPIF90) $(F90FLAGS) -c $<
# if explicit preprocessing by the C preprocessor is needed, use:
# $(CPP) $(CPPFLAGS) $< -o $*.F90
# $(MPIF90) $(F90FLAGS) -c $*.F90 -o $*.o
# remember the tabulator in the first column !!!
.f90.o:
$(MPIF90) $(F90FLAGS) -c $<
.c.o:
$(CC) $(CFLAGS) -c $<
.h.fh:
$(CPP) $(CPPFLAGS) $< -o $*.fh
# Top QE directory, useful for locating libraries, linking QE with plugins
# The following syntax should always point to TOPDIR:
TOPDIR = $(dir $(abspath $(filter %make.inc,$(MAKEFILE_LIST))))
# DFLAGS = precompilation options (possible arguments to -D and -U)
# used by the C compiler and preprocessor
# To use libxc (v>=4.3.0), add -D__LIBXC to DFLAGS
# See include/defs.h.README for a list of options and their meaning
# With the exception of IBM xlf, FDFLAGS = $(DFLAGS)
# For IBM xlf, FDFLAGS is the same as DFLAGS with separating commas
# MANUAL_DFLAGS = additional precompilation option(s), if desired
# BEWARE: it does not work for IBM xlf! Manually edit FDFLAGS
MANUAL_DFLAGS =
DFLAGS = -D__DFTI -D__MPI
FDFLAGS = $(DFLAGS) $(MANUAL_DFLAGS)
# IFLAGS = how to locate directories with *.h or *.f90 file to be included
# typically -I$(TOPDIR)/include -I/some/other/directory/
# the latter contains .e.g. files needed by FFT libraries
# for libxc add -I/path/to/libxc/include/
IFLAGS = -I. -I$(TOPDIR)/include -I/beegfs/apps/generic/intel/oneapi_2022.3/mkl/latest/include
# MOD_FLAG = flag used by f90 compiler to locate modules
MOD_FLAG = -I
# BASEMOD_FLAGS points to directories containing basic modules,
# while BASEMODS points to the corresponding module libraries.
# More package-specific directories can be added in each Makefile
# and stored into MODFLAGS, and the same for module libraries in QEMODS
BASEMOD_FLAGS= $(MOD_FLAG)$(TOPDIR)/upflib \
$(MOD_FLAG)$(TOPDIR)/XClib \
$(MOD_FLAG)$(TOPDIR)/Modules \
$(MOD_FLAG)$(TOPDIR)/FFTXlib/src \
$(MOD_FLAG)$(TOPDIR)/LAXlib \
$(MOD_FLAG)$(TOPDIR)/UtilXlib \
$(MOD_FLAG)$(TOPDIR)/MBD \
$(MOD_FLAG)$(TOPDIR)/KS_Solvers $(FOX_MOD)
# If A depends upon B, A should come before B in the list below
# (most compilers don't care but some don't resolve cross links)
BASEMODS= $(TOPDIR)/Modules/libqemod.a \
$(TOPDIR)/upflib/libupf.a \
$(TOPDIR)/XClib/xc_lib.a \
$(TOPDIR)/FFTXlib/src/libqefft.a \
$(TOPDIR)/LAXlib/libqela.a \
$(TOPDIR)/UtilXlib/libutil.a \
$(TOPDIR)/MBD/libmbd.a
# Compilers: fortran-90, fortran-77, C
# If a parallel compilation is desired, MPIF90 should be a fortran-90
# compiler that produces executables for parallel execution using MPI
# (such as for instance mpif90, mpf90, mpxlf90,...);
# otherwise, an ordinary fortran-90 compiler (f90, g95, xlf90, ifort,...)
MPIF90 = mpiifort
F90 = ifort
CC = mpiicc
# GPU architecture (Kepler: 35, Pascal: 60, Volta: 70 )
GPU_ARCH=
# CUDA runtime (Pascal: 8.0, Volta: 9.0)
CUDA_RUNTIME=
# CUDA F90 Flags
CUDA_F90FLAGS= $(MOD_FLAG)$(TOPDIR)/external/devxlib/src
# CUDA C Flags
CUDA_CFLAGS=
# C preprocessor and preprocessing flags - for explicit preprocessing,
# if needed (see the compilation rules above)
# preprocessing flags must include DFLAGS and IFLAGS
CPP = cpp
CPPFLAGS = -P -traditional -Uvector $(DFLAGS) $(IFLAGS)
# compiler flags: C, F90
# C flags must include DFLAGS and IFLAGS
# F90 flags must include MODFLAGS, IFLAGS, and FDFLAGS with appropriate syntax
CFLAGS = -O3 $(DFLAGS) $(IFLAGS) $(CUDA_CFLAGS)
F90FLAGS = $(FFLAGS) -nomodule -fpp -allow nofpp_comments $(FDFLAGS) $(CUDA_F90FLAGS) $(IFLAGS) $(MODFLAGS)
# compiler flags with and without optimization for fortran-77
# the latter is NEEDED to properly compile dlamch.f, used by lapack
FFLAGS = -O2 -assume byterecl -g -traceback
FFLAGS_NOOPT = -O0 -assume byterecl -g -traceback
# compiler flag needed by some compilers when the main program is not fortran
# Currently used for Yambo
FFLAGS_NOMAIN = -nofor_main
# Linker, linker-specific flags (if any)
# Typically LD coincides with F90 or MPIF90, LD_LIBS is empty
# for libxc, set LD_LIBS=-L/path/to/libxc/lib/ -lxcf03 -lxc
# If libxc release is 5.0.0 replace -lxcf03 with -lxcf90
LD = mpiifort
LDFLAGS =
LD_LIBS =
# External Libraries (if any) : blas, lapack, fft, MPI
# If you have nothing better, use the local copy
# BLAS_LIBS = $(TOPDIR)/external/lapack/libblas.a
BLAS_LIBS = -L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm -ldl
# If you have nothing better, use the local copy
# LAPACK = liblapack
# LAPACK_LIBS = $(TOPDIR)/external/lapack/liblapack.a
LAPACK =
LAPACK_LIBS = -L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm -ldl
SCALAPACK_LIBS = -L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm -ldl
# nothing needed here if the the internal copy of FFTW is compiled
# (needs -D__FFTW in DFLAGS)
FFT_LIBS = -L${MKLROOT}/include -D__DFTI
# HDF5
HDF5_LIBS =
# FOX
FOX =
FOX_MOD =
FOX_LIB =
FOX_FLAGS =
# ENVIRON
ENVIRON_LIBS =
# MPI libraries (should not be needed)
MPI_LIBS = -L/beegfs/apps/generic/intel/oneapi_2022.3/mpi/latest/lib/ -lmpi
# IBM-specific: MASS libraries, if available and if -D__MASS is defined in FDFLAGS
MASS_LIBS =
# CUDA libraries
CUDA_LIBS= -L$(TOPDIR)/external/devxlib/src -ldevXlib
CUDA_EXTLIBS = devxlib
# ar command and flags - for most architectures: AR = ar, ARFLAGS = ruv
AR = ar
ARFLAGS = ruv
# ranlib command. If ranlib is not needed (it isn't in most cases) use
# RANLIB = echo
RANLIB = ranlib
# all internal and external libraries - do not modify
FLIB_TARGETS = all
LIBXC_LIBS =
QELIBS = $(LIBXC_LIBS) \
$(CUDA_LIBS) $(SCALAPACK_LIBS) $(LAPACK_LIBS) $(FOX_LIB) \
$(FFT_LIBS) $(BLAS_LIBS) $(MPI_LIBS) $(MASS_LIBS) $(HDF5_LIBS) \
$(ENVIRON_LIBS) $(LD_LIBS)
# wget or curl - useful to download from network
WGET = wget -O
# Install directory - "make install" copies *.x executables there
PREFIX = /usr/local
4. Configure
5. Make