Siesta

Problem Installing siesta 4.0

Asked by herisson

I am trying to install Siesta 4.0 on Debian 8.

I did the following steps to install the Siesta 4.0:

siesta-4.0.tgz cp / usr / local / lib

tar -xzvf siesta-4.0.tgz

siesta-4.0.tgz chmod

cd siesta-4.0 / Obj

sh ../Src/obj_setup.sh

cd ../Src

./configure

cp arch.make ../Obj

cd ../Obj

make

and presented the following error:

libSiestaXC.a \
               dc_lapack.a liblapack.a libblas.a `FoX/FoX-config --libs --wcml` dc_lapack.a liblapack.a libblas.a
m_dminim.o: In function `minim_cg':
/usr/local/lib/siesta-4.0/Src/m_dminim.F90:897: undefined reference to `dsytrf_'
/usr/local/lib/siesta-4.0/Src/m_dminim.F90:901: undefined reference to `dsytri_'
m_dminim.o: In function `minim_cg_sparse':
/usr/local/lib/siesta-4.0/Src/m_dminim.F90:1724: undefined reference to `dsytrf_'
/usr/local/lib/siesta-4.0/Src/m_dminim.F90:1728: undefined reference to `dsytri_'
m_zminim.o: In function `minim_cg':
/usr/local/lib/siesta-4.0/Src/m_zminim.F90:996: undefined reference to `zhetrf_'
/usr/local/lib/siesta-4.0/Src/m_zminim.F90:1000: undefined reference to `zhetri_'
m_zminim.o: In function `minim_cg_sparse':
/usr/local/lib/siesta-4.0/Src/m_zminim.F90:1864: undefined reference to `zhetrf_'
/usr/local/lib/siesta-4.0/Src/m_zminim.F90:1868: undefined reference to `zhetri_'
m_svd.o: In function `__m_svd_MOD_solve_with_svd':
/usr/local/lib/siesta-4.0/Src/m_svd.F90:59: undefined reference to `dgelss_'
collect2: error: ld returned 1 exit status
Makefile:308: recipe for target 'siesta' failed
make: *** [siesta] Error 1
root@heri:/usr/local/lib/siesta-4.0/Obj#

I made these same step for installing Siesta 3.2-pl-5 and got success, however for installation Siesta 4.0 Introduced the above listed errors

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Nick Papior (nickpapior) said : 		#1

The steps should be:

$ cp siesta-4.0.tgz /usr/local/lib
$ tar -xzvf siesta-4.0.tgz
$ cd siesta-4.0/Obj
$ sh ../Src/obj_setup.sh
$ ../Src/configure
$ make

1. You probably do not have BLAS and/or LAPACK installed. This is highly discouraged, the performance of SIESTA is heavily governed by the BLAS and LAPACK libraries. Please use a performance BLAS/LAPACK library (MKL, OpenBLAS, etc)
2. If you do not care about performance you may add this to your arch.make file:
COMP_LIBS += linalg.a

NOTE. In later versions (from SIESTA 4.1) you should do:
$ ../Src/configure --with-siesta-blas --with-siesta-lapack
or simply by adding this to your arch.make file
COMP_LIBS += libsiestaLAPACK.a libsiestaBLAS.a

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