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lemonare

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[交流] ifort（mpiifort）并行编译siesta

因为新安装了Intel ifort12，尝试用openmpi+ifort12编译siesta，总有问题，后来就尝试用intel自带并行编译器mpiifort编译，结果发现可以用，而且计算并行效率很高，现在把我的arch.make贴出来，供大家参考，有兴趣的话，可以试试，大家交流一下：

#
# 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-ifort12-mpiifort

FPP=
FPP_OUTPUT=
FC=mpiifort
FC_SERIAL=ifort
RANLIB=ranlib

SYS=nag

SP_KIND=4
DP_KIND=8
KINDS=$(SP_KIND) $(DP_KIND)

FFLAGS=-I/share/apps/intel/mkl/include -I/share/apps/intel/mkl/include/intel64/lp64 -g -O2
FPPFLAGS= -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI -DGRID_DP -DPHI_GRID_SP
LDFLAGS=

ARFLAGS_EXTRA=

FCFLAGS_fixed_f=
FCFLAGS_free_f90=
FPPFLAGS_fixed_F=
FPPFLAGS_free_F90=

BLAS_LIBS=-L/share/apps/intel/mkl/lib/intel64 -lmkl_solver_lp64 -lmkl_intel_lp64 -lpthread -limf -lm
LAPACK_LIBS=-L/share/apps/intel/mkl/lib/intel64 -lmkl_sequential -lmkl_core
BLACS_LIBS=-L/share/apps/intel/mkl/lib/intel64 -lmkl_blacs_intelmpi_lp64
SCALAPACK_LIBS=-L/share/apps/intel/mkl/lib/intel64 -lmkl_scalapack_lp64

COMP_LIBS=

NETCDF_LIBS=
NETCDF_INTERFACE=

LIBS=$(SCALAPACK_LIBS) $(BLACS_LIBS) $(LAPACK_LIBS) $(BLAS_LIBS) $(NETCDF_LIBS)

#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=/share/apps/intel/impi/4.0.3.008/intel64/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)  $<

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