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# Copyright (C) 1996-2016 The SIESTA group
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# This file is distributed under the terms of the
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# GNU General Public License: see COPYING in the top directory
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# or http://www.gnu.org/copyleft/gpl.txt.
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# See Docs/Contributors.txt for a list of contributors.
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SIESTA_ARCH=nano-intel-mvapich
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# To run in parallel with InfiniBand, make sure that
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# /usr/mpi/intel/mvapich-1.0.1/bin is in your path, and use
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# the following incantation to run (in multiples of 8 procs)
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# PATH=/usr/mpi/intel/mvapich-1.0.1/bin
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# mpirun_rsh -np $NSLOTS -hostfile $PBS_NODEFILE siesta < FILE.fdf > OUT
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#--------------------------------------------------------------------------
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# Note: The -mpX option is necessary to recover IEEE floating point precision.
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FC=/usr/mpi/intel/mvapich-1.0.1/bin/mpif90
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# You can play with other optimization options
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# I am not sure whether the compiler attempts to multithread the code
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##FFLAGS= -w -O0 -g -debug full -traceback -C
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EXTRA_LIBS=-lpthread -lsvml
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NETCDF_ROOT=/share/apps/netcdf-3.6.2-ifort
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NETCDF_INCFLAGS=-I$(NETCDF_ROOT)/include
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MPI_INTERFACE=libmpi_f90.a
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MPI_INCLUDE=. # Note . for no-op
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METIS_LIBS=/share/apps/metis-4.0/libmetis.a
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NETCDF_LIBS= -L$(NETCDF_ROOT)/lib -lnetcdf
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MKLPATH=/opt/intel/mkl/10.0.3.020/lib/em64t
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BLAS_LIBS=$(MKLPATH)/libmkl_em64t.a
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LAPACK_LIBS=$(MKLPATH)/libmkl_lapack.a
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BLACS_LIBS=$(MKLPATH)/libmkl_blacs_lp64.a
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SCALAPACK_LIBS=$(MKLPATH)/libmkl_scalapack_lp64.a
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LINO_LIBS=-L/opt/intel/mkl/10.0.3.020/lib/em64t \
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-lmkl_scalapack_lp64 -lmkl_blacs_lp64 -lmkl_lapack \
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$(METIS_LIBS) $(NETCDF_LIBS) \
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-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5
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FDN_LIBS=$(SCALAPACK_LIBS) $(BLACS_LIBS) $(LAPACK_LIBS) $(BLAS_LIBS) \
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$(METIS_LIBS) $(NETCDF_LIBS) -liomp5 -pthread
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DEFS= $(DEFS_CDF) $(DEFS_MPI) ### -DDEBUG
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$(FC) -c $(FFLAGS) $(INCFLAGS) $(DEFS) $<
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$(FC) -c $(FFLAGS) $(INCFLAGS) $<
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$(FC) -c $(FFLAGS) $(INCFLAGS) $(DEFS) $<
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$(FC) -c $(FFLAGS) $(INCFLAGS) $<