Dear Myrta,
The Makefile is attached. The architecture is an intel MPI cluster with PBS scheduling. I am using for this case gfortran compiler 4.7.2. Not tried with intel yet (expected a speedup by intel?) Below I am copying also the configure input.
Thanks!
./configure \
CPPFLAGS="-I/usr/lib/intel/mkl/include/ -I/usr/lib/intel/mkl/include/fftw" \
FCFLAGS="-I/usr/lib/intel/mkl/include/ -I/usr/lib/intel/mkl/include/fftw" \
PFC="mpif90" \
FC="mpif90" \
LIBS="-L/home/gmm05126/scratch1/CODES/espresso/espresso-5.1.1/YAMBO/lib/ -lxc" \
--with-p2y="5.0" \
--with-iotk="/home/gmm05126/scratch1/CODES/espresso/espresso-5.1.1/iotk" \
--with-blas="-L/usr/lib/intel/mkl/lib/intel64/ -lmkl_blas95_lp64 -lmkl_core -lmkl_intel_lp64 -lmkl_sequential -lpthread -lm" \
--with-lapack="-L/usr/lib/intel/mkl/lib/intel64/ -lmkl_lapack95_lp64 -lmkl_core -lmkl_intel_lp64 -lmkl_sequential -lpthread -lm" \
--with-blacs="-L/usr/lib/intel/mkl/lib/intel64/ -lmkl_blacs_openmpi_lp64 -lmkl_core -lmkl_intel_lp64 -lmkl_sequential -lpthread -lm" \
--with-scalapack="-L/usr/lib/intel/mkl/lib/intel64/ -lmkl_scalapack_lp64 -lmkl_core -lmkl_intel_lp64 -lmkl_sequential -lpthread -lm" \
--with-fftw="/home/gmm05126/scratch1/CODES/fftw3.3.4/lib/" \
--with-fftw-lib="/home/gmm05126/scratch1/CODES/fftw3.3.4/lib/libfftw3.a" \
--with-netcdf-include="/usr/include/" \
--with-netcdf-lib="/usr/lib/" \
--with-netcdf-link="-lnetcdff"
p.s. I am not sure if the attachment works thus the Makefile is here:
#
# Copyright (C) 2000-2013 A. Marini and the YAMBO team
#
http://www.yambo-code.org
#
# This file is distributed under the terms of the GNU
# General Public License. You can redistribute it and/or
# modify it under the terms of the GNU General Public
# License as published by the Free Software Foundation;
# either version 2, or (at your option) any later version.
#
# This program is distributed in the hope that it will
# be useful, but WITHOUT ANY WARRANTY; without even the
# implied warranty of MERCHANTABILITY or FITNESS FOR A
# PARTICULAR PURPOSE. See the GNU General Public License
# for more details.
#
# You should have received a copy of the GNU General Public
# License along with this program; if not, write to the Free
# Software Foundation, Inc., 59 Temple Place - Suite 330,Boston,
# MA 02111-1307, USA or visit
http://www.gnu.org/copyleft/gpl.txt.
#
cpu = x86_64
os = linux
mpi = -D_MPI
netcdf = -D_NETCDF_IO
scalapack = -D_SCALAPACK
precision =
fft = -D_FFTW
xcpp = -D_NETCDF_IO -D_MPI -D_FFTW -D_SCALAPACK
debug = yes
do_blas = no
do_lapack = no
do_local = yes
do_p2y = yes
do_e2y = no
shell = /bin/bash
make = make
package_bugreport =
yambo@yambo-code.org
prefix = /home/gmm05126/scratch1/CODES/espresso/espresso-5.1.1/YAMBO
exec_prefix = /home/gmm05126/scratch1/CODES/espresso/espresso-5.1.1/YAMBO
bindir = ${exec_prefix}/bin
libdir = /home/gmm05126/scratch1/CODES/espresso/espresso-5.1.1/YAMBO/lib
includedir = /home/gmm05126/scratch1/CODES/espresso/espresso-5.1.1/YAMBO/include
CFGFILES = config/setup config/Makefile config/report sbin/make_message.pl \
sbin/make_makefile.sh driver/codever.h src/wf_and_fft/sgfft.F \
src/external_c/.objects Makefile driver/version.h \
sbin/objects_debug.sh driver/editor.h
TARGETS = all yambo interfaces ypp
CLEANS = clean clean_all
INTERFCS = a2y p2y e2y
#
# Libraries (ordered for compiling & linking)
#
BASIC_LIBS = external_c modules xc_functionals parser communicate common io wf_and_fft
MAIN_LIBS = $(BASIC_LIBS) coulomb bz_ops qp_ctl setup interface \
tddft pol_function qp bse
#
# Interfaces
#
2YLIBS = external_c modules parser communicate common io bz_ops
#
# YPP
#
YPPLIBS = $(BASIC_LIBS) coulomb bz_ops qp_ctl setup interface interpolate pol_function bse
#
# PROJECTS
#
PROJECTS = yambo_surf ypp_surf yambo_kerr yambo_ph ypp_ph
PJ_SURFLIBS = $(BASIC_LIBS) surf_modules coulomb bz_ops qp_ctl surf setup interface tddft pol_function qp bse
YPPSURFLIBS = $(BASIC_LIBS) surf_modules bz_ops qp_ctl setup interface interpolate surf pol_function bse
EXE = $(TARGETS) $(PROJECTS)
#
nothing:
@$(make_message)
changelog:
svn log | perl sbin/svn2cl.pl > ChangeLog
all: $(TARGETS) $(PROJECTS)
libs:
@$(mklibxc)
@LIBS2DO="slatec"; DIR2GO="lib" ; $(mklib)
@if test "$(do_blas)" = yes ; then LIBS2DO="blas" ; \
DIR2GO="lib" ; $(mklib); fi
@if test "$(do_lapack)" = yes ; then LIBS2DO="lapack" ; \
DIR2GO="lib" ; $(mklib); fi
@if test "$(do_local)" = yes ; then LIBS2DO="local" ; \
DIR2GO="lib" ; $(mklib); fi
yambo: libs
@LIBS2DO="$(MAIN_LIBS)" ; $(mksrc)
@X2DO="yambo"; XPATH="driver";XLIBS="$(MAIN_LIBS)";$(mkx)
yambo_kerr: libs
@LIBS2DO="$(MAIN_LIBS)";ADF="-D_KERR"; $(mksrc)
@X2DO="yambo_kerr"; XPATH="driver";XLIBS="$(MAIN_LIBS)";ADF="-D_KERR";$(mkx)
yambo_surf: libs
@LIBS2DO="$(PJ_SURFLIBS)";ADF="-D_SURF"; $(mksrc)
@X2DO="yambo_surf"; XPATH="driver";XLIBS="$(PJ_SURFLIBS)";ADF="-D_SURF";$(mkx)
ypp_surf: libs
@LIBS2DO="$(YPPSURFLIBS)" ; ADF="-D_YPP_SURF";$(mksrc)
@X2DO="ypp_surf" ;XPATH="ypp";XLIBS="$(YPPSURFLIBS)"; ADF="-D_YPP_SURF";$(mkx)
yambo_ph: libs
@LIBS2DO="$(MAIN_LIBS)";ADF="-D_ELPH"; $(mksrc)
@X2DO="yambo_ph"; XPATH="driver";XLIBS="$(MAIN_LIBS)";ADF="-D_ELPH";$(mkx)
ypp_ph: libs
@LIBS2DO="$(YPPLIBS)";ADF="-D_ELPH"; $(mksrc)
@X2DO="ypp_ph" ;XPATH="ypp";XLIBS="$(YPPLIBS)"; ADF="-D_YPP_ELPH";$(mkx)
interfaces: libs
@LIBS2DO="$(2YLIBS)" ; $(mksrc)
@LIBS2DO="int_modules"; DIR2GO="interfaces" ; $(mklib)
@X2DO="a2y" ;XPATH="interfaces/a2y";XLIBS="$(2YLIBS)";$(mkx)
@if test "$(do_p2y)" = yes ; then X2DO="p2y" ; XPATH="interfaces/p2y" ; \
XLIBS="$(2YLIBS)"; ADF="-D_P2Y_V50"; $(mkx) ; fi
@if test "$(do_e2y)" = yes ; then X2DO="e2y" ; XPATH="interfaces/e2y" ; \
XLIBS="$(2YLIBS)" ; $(mkx) ; fi
ypp: libs
@LIBS2DO="$(YPPLIBS)" ; $(mksrc)
@X2DO="ypp" ;XPATH="ypp";XLIBS="$(YPPLIBS)";$(mkx)
#
clean: clean_fast
clean_fast:
@$(lib_xc_clean)
@$(objects_clean)
@$(lib_mod_clean)
@$(xclean)
clean_all:
@$(lib_xc_distclean)
@$(objects_clean)
@$(lib_mod_netcdf_clean)
@$(conf_clean)
@$(xclean)
# Functions
define make_message
echo;echo "YAMBO" 3.4.1 r.3187 targets;echo;\
for target in $(TARGETS); do echo " [stable] $$target" ; done;echo;\
for target in $(PROJECTS); do echo " [devel] $$target" ; done;echo;\
for target in $(UTILS); do echo " [util] $$target" ; done;echo
for target in $(CLEANS); do echo " [clean] $$target" ; done;echo
endef
define mksrc
for ldir in $$LIBS2DO; do \
if test ! -f "$(libdir)/lib$$ldir.a" || test "$(debug)" = yes ; \
then rm -f "$(libdir)/lib$$ldir.a" ; \
echo " " ; \
echo ">>>[Making $$ldir]<<<" ; \
./sbin/make_makefile.sh src/$$ldir lib$$ldir.a .objects l $(xcpp) $$ADF ; \
cd src/$$ldir ; $(make) VPATH=src/$$ldir || exit "$$?" ; cd ../../; fi \
done
endef
define mklibxc
if test ! -f "$(libdir)/libxc.a" ; then \
echo " " ; \
echo ">>>[Making libxc]<<<" ; \
cd $(libdir)/libxc ; $(make) -s VPATH=$(libdir)/libxc || exit "$$?" ; \
echo ">>>[Installing libxc]<<<" ; \
make -s install ; \
cd ../../; \
fi
endef
define mklib
for ldir in $$LIBS2DO; do \
if test ! -f "$(libdir)/lib$$ldir.a" ; \
echo " " ; \
echo ">>>[Making $$ldir]<<<" ; \
then ./sbin/make_makefile.sh $$DIR2GO/$$ldir lib$$ldir.a .objects l $(precision) $(xcpp) $$ADF ; \
cd $$DIR2GO/$$ldir ; $(make) VPATH=$$DIR2GO/$$ldir || exit "$$?" ; cd ../../; fi \
done
endef
define mkx
LLIBS="";for exe in $$XLIBS; do LLIBS="$$LLIBS -l$$exe" ; done ; \
for exe in $$X2DO; do \
echo " " ; \
echo ">>>[Linking $$exe]<<<" ; \
if test ! -f "$(bindir)/$$exe" || test "$(debug)" = yes ; \
then ./sbin/make_makefile.sh $$XPATH $$exe .objects x $$LLIBS $(xcpp) $$ADF ; \
cd $$XPATH ; $(make) VPATH=$$XPATH || exit "$$?" ; fi ; \
echo " " ; \
done
endef
define objects_clean
find . \( -name '*.o' -o -name 'Makefile' -o -name '*.f90' \
-o -name '*_cpp.f' -o -name 'ifc*' -o -name '__*' -o -name '*.s' \) \
-type f -print | grep -v '\.\/Makefile' | xargs rm -f
echo "[CLEAN] Objects ... done"
echo "[CLEAN] Broken files ... done"
echo "[CLEAN] Makefiles ... done"
if test "$(debug)" = yes ; then \
find . -name '.debug*' | xargs rm -fr ; \
echo "[CLEAN] Debug locks and directories ... done" ; \
fi
endef
define lib_xc_clean
cd $(libdir)/libxc; make -s clean; cd ../..
echo "[CLEAN] LibXC ... done"
endef
define lib_xc_distclean
cd $(libdir)/libxc; make -s distclean; cd ../..
rm -fr include/xc.h include/xc_config.h include/xc_funcs.h lib/pkgconfig/ libxc/autom4te.cache/
echo "[CLEAN] LibXC ... done"
endef
define lib_mod_clean
find . \( -name '*.a' -o -name '*.mod' \) -type f -print | \
grep -v netcdf | grep -v xc_ | grep -v iotk | grep -v typesize | grep -v libxc | xargs rm -f
echo "[CLEAN] Libraries ... done"
echo "[CLEAN] Modules ... done"
endef
define lib_mod_netcdf_clean
find . \( -name '*.a' -o -name '*.mod' \
-o -name 'netcdf*h' -o -name 'netcdf*inc' \) -type f -print | xargs rm -f
echo "[CLEAN] Libraries ... done"
echo "[CLEAN] Modules ... done"
echo "[CLEAN] NetCDF files ... done"
endef
define xclean
for exe in $(EXE); do rm -f $(bindir)/$$exe; done
for exe in $(INTERFCS); do rm -f $(bindir)/$$exe; done
echo "[CLEAN] Targets ... done"
endef
define conf_clean
rm -f $(CFGFILES)
rm -f config.status config.log
rm -fr autom4te.cache
echo "[CLEAN] Autoconf files ... done"
endef
