Many thanks for your response It worked. Everything is fine unless 2 warning that I want to check
Best Regards Jorge -----Mensaje original----- De: siesta-l-requ...@uam.es <siesta-l-requ...@uam.es> En nombre de Alberto Garcia Enviado el: martes, 13 de julio de 2021 8:35 Para: siesta-l <siesta-l@uam.es> Asunto: Re: [SIESTA-L] Compiling siesta 4.1.b4 and 4.1.5 with intel tools fails at iogrid_netcdf.F90 Hi, In your arch.make you have defined the symbol NETCDF_INTERFACE, but the symbol whose value you append to INCFLAGS is NETCDF_INCLAGS. Please change NETCDF_INTERFACE to NETCDF_INCFLAGS. Also, regarding your related post: 'make lib' should not be used to compile Siesta. Just use 'make'. Alberto ----- El 12 de Jul de 2021, a las 09:32, Jimenez Alfaro, Jorge (NASERTIC) jjime...@nasertic.es escribió: | Hello, | | Any help will be really appreciated. Many thanks in advance | | I have modified line 33 of Makefile regarding a recipe that used to | work for Siesta | | #add in Makefile line 33: lib: libfdict.a libncdf.a libSiestaXC.a | libfdf.a libSiestaForces.a | | System information: Centos 7.8 | | Loaded modules | | intel/19.1.1.217 | | netCDF/4.4.1.1-intel | | HDF5/1.8.10-intel | | PnetCDF/1.8.1-intel | | metis/5.1.0-intel | | Compilation output: [Full_PATH]/Src/iogrid_netcdf.F90(133): error | #7002: Error in opening the compiled module file. Check INCLUDE paths. | [NETCDF] use netcdf | | [Full_PATH]/Src/iogrid_netcdf.F90(272): error #7002: Error in opening | the compiled module file. Check INCLUDE paths. [NETCDF] use netcdf | ----^ | [Full_PATH]/Src/iogrid_netcdf.F90(391): error #7002: Error in opening | the compiled module file. Check INCLUDE paths. [NETCDF] use netcdf, only: | nf90_noerr, nf90_strerror ----^ | [Full_PATH]/Src/iogrid_netcdf.F90(157): error | #6404: This name does not have a type, and must have an explicit type. | [NF90_SHARE] iret = | nf90_create(trim(name)//".grid.nc",NF90_SHARE+NF90_WRITE,ncid) | | Arch.make as follows | | | | | | # | | # Copyright (C) 1996-2016 The SIESTA group | | # This file is distributed under the terms of the | | # GNU General Public License: see COPYING in the top directory | | # or http://www.gnu.org/copyleft/gpl.txt. | | # See Docs/Contributors.txt for a list of contributors. | | # | | #------------------------------------------------------------------- | | # arch.make file for gfortran compiler. | | # To use this arch.make file you should rename it to | | # arch.make | | # or make a sym-link. | | # For an explanation of the flags see DOCUMENTED-TEMPLATE.make | | | | .SUFFIXES: | | .SUFFIXES: .f .F .o .c .a .f90 .F90 | | | | SIESTA_ARCH=x86_64-unknown-linux-intel | | | | CC = icc | | FPP = $(FC) -E -P | | FC = mpiifort | | #FC_SERIAL = ifort | | | | #FFLAGS = -O2 -fPIC -fp-model source | | | | | | #AR = ar | | RANLIB = ranlib | | | | SYS = nag | | | | SP_KIND = 4 | | DP_KIND = 8 | | KINDS = $(SP_KIND) $(DP_KIND) | | | | #LDFLAGS = | | | | | | FFLAGS= -qopenmp -I/opt/shared/apps/netCDF/4.4.1.1-intel/include/ | -I/opt/apps/Siesta/siesta-4.1.5/Obj | | | | FPPFLAGS= -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DCDF | -DSIESTA__NO_MRRR | | | | LDFLAGS= -qopenmp | | | | ARFLAGS_EXTRA= | | | | FCFLAGS_fixed_f= | | FCFLAGS_free_f90= | | FPPFLAGS_fixed_F= | | FPPFLAGS_free_F90= | | BLACS_LIBS= -L${MKLROOT}/lib/intel64 -libmkl_scalapack_lp64 | -libmkl_intel_lp64 -libmkl_intel_thread -libmkl_core | -libmkl_blacs_intelmpi_lp64 -liomp5 -lpthread -lm -ldl | | SCALAPACK_LIBS= -L${MKLROOT}/lib/intel64 -libmkl_scalapack_lp64 | -libmkl_intel_lp64 -libmkl_intel_thread -libmkl_core | -libmkl_blacs_intelmpi_lp64 -liomp5 -lpthread -lm -ldl | | | | INTEL_LIBS = $MKLROOT/lib/intel64/libmkl_intel_lp64.a \ | | $(MKLROOT)/lib/intel64/libmkl_sequential.a \ | | $(MKLROOT)/lib/intel64/libmkl_core.a \ | | $(MKLROOT)/lib/intel64/libmkl_blacs_intelmpi_lp64.a \ | | $(MKLROOT)/lib/intel64/libmkl_scalapack_lp64.a | | MPI_LIBS = | -L/opt/intel/compilers_and_libraries_2020.1.217/linux/mpi/intel64/lib | -lmpi | | MPI_INCLUDE = | -I/opt/intel/compilers_and_libraries_2020.1.217/linux/mpi/intel64/incl | ude | | | | | | #COMP_LIBS=dc_lapack.a liblapack.a libblas.a | | export NETCDF=/opt/shared/apps/netCDF/4.4.1.1-intel | | NETCDF_LIBS= -L$(NETCDF)/lib | -L/opt/shared/apps/PnetCDF/1.7.0-intel/include | -L/opt/shared/apps/HDF5/1.8.19-intel/lib -lnetcdff -lnetcdf | -lhdf5_fortran | -lhdf5 -lz -liomp5 | | NETCDF_INTERFACE=-I/apps/PNETCDF/1.8.1/INTEL/IMPI/include | | HDF5_ROOT=/opt/shared/apps/HDF5/1.8.19-intel/ | | | | NETCDF_INCFLAGS = -I$(NETCDF)/include | | HDF5_INCFLAGS = -I$(HDF5_ROOT)/include | | | | | | LIBS=$(SCALAPACK_LIBS) $(BLACS_LIBS) $(LAPACK_LIBS) $(BLAS_LIBS) | $(NETCDF_LIBS) -L/apps/METIS/5.1.0/INTEL/lib -lmetis | | | | #SIESTA needs an F90 interface to MPI | | #This will give you SIESTA's own implementation | | #If your compiler vendor offers an alternative, you may change | | #to it here. | | MPI_INTERFACE=libmpi_f90.a | | | | | | | | INCFLAGS = $(NETCDF_INCFLAGS) $(HDF5_INCFLAGS) $(MPI_INCLUDE) | $(MKL_INCLUDE) | | | | # Dependency rules --------- | | | | FFLAGS_DEBUG = -g -O1 -fp-model source # your appropriate flags here... | | | | # The atom.f code is very vulnerable. Particularly the Intel compiler | | # will make an erroneous compilation of atom.f with high optimization | | # levels. | | atom.o: atom.F | | $(FC) -c $(FFLAGS_DEBUG) $(INCFLAGS) $(FPPFLAGS) $(FPPFLAGS_fixed_F) | $< | | state_analysis.o: state_analysis.F | | $(FC) -c $(FFLAGS_DEBUG) $(INCFLAGS) $(FPPFLAGS) $(FPPFLAGS_fixed_F) | $< | | .c.o: | | $(CC) -c $(CFLAGS) $(INCFLAGS) $(CPPFLAGS) $< | | .F.o: | | $(FC) -c $(FFLAGS) $(INCFLAGS) $(FPPFLAGS) $(FPPFLAGS_fixed_F) $< | | .F90.o: | | $(FC) -c $(FFLAGS) $(INCFLAGS) $(FPPFLAGS) $(FPPFLAGS_free_F90) $< | | .f.o: | | $(FC) -c $(FFLAGS) $(INCFLAGS) $(FCFLAGS_fixed_f) $< | | .f90.o: | | $(FC) -c $(FFLAGS) $(INCFLAGS) $(FCFLAGS_free_f90) $< | | | | | -- | SIESTA is supported by the Spanish Research Agency (AEI) and by the | European | H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
