26 July 2015

616. SIESTA on debian jessie with debian blacs, scalapack and SIESTA blas

Three posts showing slightly different ways of building SIESTA on debian may seem a bit excessive, but I figured I'd do a post on a simple 'bullet-proof' way of building SIESTA on debian jessie.

For ACML, see http://verahill.blogspot.com.au/2015/07/614-siesta-with-mpi-on-debian-jessie.html
For MKL (not all MKL versions work using that post): http://verahill.blogspot.com.au/2015/07/615-siesta-on-debian-jessie-with-intel.html

See those posts for detailed build instructions. I'll only give you the arch.make here -- for the rest, see either of the above posts.

I've got a node with intel mkl 2013.sp1.3.174 which hasn't got the blacs openmpi libs, so I ended up building SIESTA with the SIESTA BLAS and LAPACK libraries, and using the debian BLACS and SCALAPACK libs.

Install the libs with
sudo apt-get install libblacs-openmpi1 libopenmpi-dev libscalapack-openmpi1 libblacs-mpi-dev libscalapack-mpi-dev

Here's the arch.make:
# # This file is part of the SIESTA package. # # Copyright (c) Fundacion General Universidad Autonoma de Madrid: # E.Artacho, J.Gale, A.Garcia, J.Junquera, P.Ordejon, D.Sanchez-Portal # and J.M.Soler, 1996- . # # Use of this software constitutes agreement with the full conditions # given in the SIESTA license, as signed by all legitimate users. # .SUFFIXES: .SUFFIXES: .f .F .o .a .f90 .F90 SIESTA_ARCH=x86_64-unknown-linux-gnu--unknown FPP= FPP_OUTPUT= FC=mpif90 RANLIB=ranlib SYS=nag SP_KIND=4 DP_KIND=8 KINDS=$(SP_KIND) $(DP_KIND) FFLAGS=-g -O2 FPPFLAGS= -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT LDFLAGS= ARFLAGS_EXTRA= FCFLAGS_fixed_f= FCFLAGS_free_f90= FPPFLAGS_fixed_F= FPPFLAGS_free_F90= BLAS_LIBS= LAPACK_LIBS= BLACS_LIBS=-L/usr/lib -lblacs-openmpi SCALAPACK_LIBS=-L/usr/lib -lscalapack-openmpi COMP_LIBS=dc_lapack.a liblapack.a libblas.a NETCDF_LIBS= NETCDF_INTERFACE= MPI_LIBS=-L/usr/lib/openmpi/lib -lmpi -lmpi_f90 -lmpi_f77 LIBS=$(SCALAPACK_LIBS) $(BLACS_LIBS) $(LAPACK_LIBS) $(BLAS_LIBS) $(NETCDF_LIBS) $(MPI_LIBS) -lpthread #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 MPI_INCLUDE=. #Dependency rules are created by autoconf according to whether #discrete preprocessing is necessary or not. .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) $<
At some point in the future, when my nodes are free, I might do a bit of basic performance testing using the different versions.

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