En un nodo con acceso a internet descargar el archivo .tar.gz
# Para tener internet export http_proxy=172.28.3.3:3128 export https_proxy=172.28.3.3:3128 curl -LO https://www.quantum-espresso.org/rdm-download/488/v7-3-1/63f8df816254ce40e20530836a37d4f3/qe-7.3.1-ReleasePack.tar.gz tar -xzvf qe-7.3.1-ReleasePack.tar.gz cd qe-7.3.1
Debemos iniciar el repositorio de Git, caso contrario nos tira error durante la compilación
cd external ./initialize_external_repos.sh
Luego seguimos con la compilación
cd .. ./configure FCFLAGS=-xCORE-AVX512 FC=mpif90 CC=mpicc --prefix=/data/shared/apps/quantum-espresso/7.3.1 --with-hdf5=/data/shared/apps/hdf5/1.14.6 --with-libxc-prefix=/data/shared/apps/libxc/6.2.2/ make all # En los tests tiraba error con epw, que no se compila por defecto make epw make install
Descargamos una versión compatible con nuestra version de Quantum (https://dalcorso.github.io/thermo_pw/)
Descomprimimos y dejamos el directorio descomprimido dentro del directorio de instalación del QE
curl -LO http://people.sissa.it/%7Edalcorso/thermo_pw/thermo_pw.2.0.1.tar.gz tar -xzvf thermo_pw.2.0.1.tar.gz cd thermo_pw make join_qe ./configure FCFLAGS=-xCORE-AVX512 FC=mpif90 CC=mpicc --prefix=/data/shared/apps/quantum-espresso/7.3.1 --with-hdf5=/data/shared/apps/hdf5/1.14.6 --with-libxc-prefix=/data/shared/apps/libxc/6.2.2/ make thermo_pw make install
La versión buildeada con autotools no funciona con la flag –with-libxc-prefix. Es necesario modificar el make.inc a mano.
El make.inc resultante es:
# 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))))
# if it doesn't work, uncomment the following line (edit if needed):
# TOPDIR = /home/bbruzzo/quantumespresso/qe-7.3.1
# 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 = -D_LIBXC
DFLAGS = -D__DFTI -D__MPI -D__SCALAPACK -D__HDF5_SERIAL -D__HDF5
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/opt/intel/oneapi/mkl/2023.2.0/include -I/data/shared/apps/hdf5/1.14.6/include -I/data/shared/apps/libxc/6.2.2/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 = mpif90
F90 = ifort
CC = mpicc
# GPU architecture (Kepler: 35, Pascal: 60, Volta: 70, Ampere: 80)
GPU_ARCH=
# CUDA runtime (should be compatible with the CUDA driver)
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 = mpif90
LDFLAGS =
LD_LIBS = -L/data/shared/apps/libxc/6.2.2/lib -lxcf03 -lxc
# 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 = -lmkl_intel_lp64 -lmkl_sequential -lmkl_core
# If you have nothing better, use the local copy
# LAPACK = liblapack
# LAPACK_LIBS = $(TOPDIR)/external/lapack/liblapack.a
LAPACK =
LAPACK_LIBS =
SCALAPACK_LIBS = -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64
# nothing needed here if the the internal copy of FFTW is compiled
# (needs -D__FFTW in DFLAGS)
FFT_LIBS =
# HDF5
HDF5_LIBS = -L/data/contrib/hdf5-install-autotools/lib /data/contrib/hdf5-install-autotools/lib/libhdf5hl_fortran.a /data/contrib/hdf5-install-autotools/lib/libhdf5_hl.a /data/contrib/hdf5-install-autotools/lib/libhdf5_fortran.a /data/contrib/hdf5-install-autotools/lib/libhdf5.a -lz -ldl -lm
# FOX
FOX =
FOX_MOD =
FOX_LIB =
FOX_FLAGS =
# ENVIRON
ENVIRON_LIBS =
# MPI libraries (should not be needed)
MPI_LIBS =
# IBM-specific: MASS libraries, if available and if -D__MASS is defined in FDFLAGS
MASS_LIBS =
# CUDA libraries
CUDA_LIBS= -L$(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 = -L/data/shared/apps/libxc/6.2.2/lib -lxcf03 -lxc
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 = curl -o
# Install directory - "make install" copies *.x executables there
PREFIX = /data/shared/apps/quantum-espresso/7.3.1