[DFTB-Plus-User] DFTB+ 1.1 release candidate

[Duncan Riley]

Balint

Thanks for the tip, the code does compile with gfortran 4.4 but my version only runs on a single core.  I've tried linking to the threaded Atlas libraries but I get a long list of undefined reference errors staring with:

/usr/local/atlas/lib/libatlas.a(ATL_init_node.o): In function `ATL_init_node':
ATL_init_node.c:(.text+0x53): undefined reference to `pthread_mutex_init'
ATL_init_node.c:(.text+0x66): undefined reference to `pthread_cond_init'
/usr/local/atlas/lib/libatlas.a(ATL_join_tree.o): In function `ATL_join_tree':
ATL_join_tree.c:(.text+0x2d): undefined reference to `pthread_join'
/usr/local/atlas/lib/libatlas.a(ATL_signal_tree.o): In function `ATL_signal_tree':
ATL_signal_tree.c:(.text+0x11): undefined reference to `pthread_mutex_lock'
ATL_signal_tree.c:(.text+0x29): undefined reference to `pthread_cond_signal'
ATL_signal_tree.c:(.text+0x35): undefined reference to `pthread_mutex_unlock'

I've also tried using the ACML libraries but get similar problems when linking to the _mp version of the library for openmp. 

Any suggestions welcome.

Duncan

------------------------------------------------------------------------------------
Dr Duncan Riley
Materials and Physics Research Centre
Maxwell Building
University of Salford
+44 161 2953845

-----Original Message-----
From: dftb-plus-user-bounces at dftb-plus.info [mailto:dftb-plus-user-bounces at dftb-plus.info] On Behalf Of Bálint Aradi
Sent: 22 April 2010 09:21
To: User list for DFTB+ related questions
Subject: Re: [DFTB-Plus-User] DFTB+ 1.1 release candidate

Dear Duncan,

> gfortran -O2 -openmp -funroll-all-loops -fall-intrinsics -o 
> m_dom_node.o -c
> /home/duncan/Downloads/dftb+_1.1rc1_src/prg_dftb/../ext_xmlf90/m_dom_n
> ode.f9
> 0
> /home/duncan/Downloads/dftb+_1.1rc1_src/prg_dftb/../ext_xmlf90/m_dom_n
> ode.f9
> 0:56.25:
> 
>     value_len = len_trim(node % nodeValue)
>                         1
> Error: Procedure argument at (1) is local to a PURE procedure and has 
> the POINTER attribute
> /home/duncan/Downloads/dftb+_1.1rc1_src/prg_dftb/../ext_xmlf90/m_dom_n
> ode.f9
> 0:48.24:
> 
>     name_len = len_trim(node % nodeName)
>                        1
> Error: Procedure argument at (1) is local to a PURE procedure and has 
> the POINTER attribute
> make[1]: *** [m_dom_node.o] Error 1


 It is a bug of gfortran 4.3, which was fixed in the 4.4 release, after we reported it:

http://www.mail-archive.com/gcc-bugs@gcc.gnu.org/msg225538.html

 As stated in the release notes of DFTB+ 1.1:

http://www.dftb-plus.info/about_dftb/release_11/

  you should be able to compile the code with gfortran 4.4.1.


  Best regards

  B lint

--
Dr. B lint Aradi
Bremen Center for Computational Materials Science, University of Bremen http://www.bccms.uni-bremen.de/en/~b_aradi



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