siesta在Linux运行,科学网-siesta-3.2安装-周柳江的博文

Install siesta and transiesta (siesta-3.2-pl-5.tar.gz) on the HLRN-smp system

1)  load related modules

module unload sw.mpp1

module load sw.smp1

module load  intel.studio/14.0.1.106

module load openmpi/1.8.4-intel

2) cd siesta-3.0-b/Obj/3) sh ../Src/obj_setup.sh4)../Src/configure5) edit arch.make (changes in red) according to cluster's configuration, posting it as follows:

#

# 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--Intel

FPP=

FPP_OUTPUT=

FC=mpif90

RANLIB=ranlib

SYS=nag

SP_KIND=4

DP_KIND=8

KINDS=$(SP_KIND) $(DP_KIND)

FFLAGS= -O3 -i-static

FFLAGS_DEBUG= -g

FPPFLAGS= -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI -DGRID_DP -DPHI_GRID_SP

#FPPFLAGS= -DFC_HAVE_FLUSH -DFC_HAVE_ABORT

LDFLAGS=

ARFLAGS_EXTRA=

FCFLAGS_fixed_f=

FCFLAGS_free_f90=

FPPFLAGS_fixed_F=

FPPFLAGS_free_F90=

#BLAS_LIBS=libblas.a

#LAPACK_LIBS=dc_lapack.a liblapack.a

#BLACS_LIBS=

#SCALAPACK_LIBS=

BLAS_LIBS= -L/sw/intel/composer_xe_2013_sp1.1.106/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_blacs_lp64 -lmkl_intel_thread  -liomp5 -lpthread   -lmkl_sequential -lmkl_core -i-static

LAPACK_LIBS=-L/sw/intel/composer_xe_2013_sp1.1.106/mkl/lib/intel64 -lmkl_sequential -lmkl_core

BLACS_LIBS=-L/sw/intel/composer_xe_2013_sp1.1.106/mkl/lib/intel64 -lmkl_blacs_openmpi_lp64

SCALAPACK_LIBS=-L/sw/intel/composer_xe_2013_sp1.1.106/mkl/lib/intel64 -lmkl_scalapack_lp64

#COMP_LIBS=dc_lapack.a liblapack.a libblas.a

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= /sw/comm/openmpi/1.8.4/smp1-intel/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)  $<

make; (to get siesta executable)

make clean; make transiesta (to get transiestaexecutable)

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